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ENAMINE-ZINC02654274

 MMsINC code: MMs01277642
Type: Neutral
Formula: C27H30N2O6S
SMILES:   S(=O)(=O)(N(CC)c1ccccc1)c1cc(ccc1C)C(OC(C(=O)NCc1ccc(OC)cc1)
C)=O
InChI:   InChI=1/C27H30N2O6S/c1-5-29(23-9-7-6-8-10-23)36(32,33)25-17-22(14-11-19(25)2)27(31)35-20(3)26(30)28-18-21-12-15-24(34-4)16-13-21/h6-17,20H,5,18H2,1-4H3,(H,28,30)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.611 g/mol  logS: -6.30977  SlogP: 4.34692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713954  Sterimol/B1: 2.55375  Sterimol/B2: 5.49078  Sterimol/B3: 7.354
  Sterimol/B4: 7.57687  Sterimol/L: 21.0111 
 
 Surface and Volume Properties
  Accessible surface: 820.853  Positive charged surface: 507.717  Negative charged surface: 313.136  Volume: 476.625
  Hydrophobic surface: 659.598  Hydrophilic surface: 161.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.