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CHEMDIV-ZINC06798938

 MMsINC code: MMs01027314
Type: Neutral
Formula: C20H21ClN2O2S
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NCCCC)cc(OC)cc3)cc1
InChI:   InChI=1/C20H21ClN2O2S/c1-3-4-11-22-20(24)18-19(26-15-8-5-13(21)6-9-15)16-10-7-14(25-2)12-17(16)23-18/h5-10,12,23H,3-4,11H2,1-2H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.919 g/mol  logS: -6.64796  SlogP: 5.511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661514  Sterimol/B1: 4.03344  Sterimol/B2: 4.12617  Sterimol/B3: 4.86016
  Sterimol/B4: 9.44331  Sterimol/L: 17.8497 
 
 Surface and Volume Properties
  Accessible surface: 667.831  Positive charged surface: 397.665  Negative charged surface: 267.446  Volume: 361.125
  Hydrophobic surface: 581.843  Hydrophilic surface: 85.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.