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ANALYTICONDISCOVERY-ZINC04277824

 MMsINC code: MMs00035360
Type: Neutral
Formula: C25H31N3O8S
SMILES:   S(=O)(=O)(N1CC(N(CC1)C(=O)COC)C(=O)NC(Cc1ccc(OC)cc1)C(OC)=O)
c1ccccc1
InChI:   InChI=1/C25H31N3O8S/c1-34-17-23(29)28-14-13-27(37(32,33)20-7-5-4-6-8-20)16-22(28)24(30)26-21(25(31)36-3)15-18-9-11-19(35-2)12-10-18/h4-12,21-22H,13-17H2,1-3H3,(H,26,30)/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 533.602 g/mol  logS: -4.11699  SlogP: 0.44357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101861  Sterimol/B1: 3.67921  Sterimol/B2: 4.36085  Sterimol/B3: 5.10274
  Sterimol/B4: 11.0928  Sterimol/L: 18.2551 
 
 Surface and Volume Properties
  Accessible surface: 774.148  Positive charged surface: 554.582  Negative charged surface: 219.566  Volume: 480.125
  Hydrophobic surface: 653.373  Hydrophilic surface: 120.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.