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ASINEX-ZINC00879833

 MMsINC code: MMs00205395
Type: Neutral
Formula: C22H23N3O4S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)Cc1cc2OCOc2cc1)NCC
InChI:   InChI=1/C22H23N3O4S/c1-3-23-22(30)25(11-14-4-7-19-20(8-14)29-13-28-19)12-16-9-15-5-6-17(27-2)10-18(15)24-21(16)26/h4-10H,3,11-13H2,1-2H3,(H,23,30)(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.509 g/mol  logS: -5.68675  SlogP: 3.4224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455086  Sterimol/B1: 2.4049  Sterimol/B2: 3.00803  Sterimol/B3: 5.03178
  Sterimol/B4: 10.1261  Sterimol/L: 20.0607 
 
 Surface and Volume Properties
  Accessible surface: 683.463  Positive charged surface: 459.812  Negative charged surface: 223.651  Volume: 392.75
  Hydrophobic surface: 487.296  Hydrophilic surface: 196.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.