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CHEMDIV-ZINC05484068

 MMsINC code: MMs00996321
Type: Neutral
Formula: C18H19ClN2O2S
SMILES:   Clc1c2c(sc1C(=O)NCC(N(C)C)c1occc1)cc(cc2)C
InChI:   InChI=1/C18H19ClN2O2S/c1-11-6-7-12-15(9-11)24-17(16(12)19)18(22)20-10-13(21(2)3)14-5-4-8-23-14/h4-9,13H,10H2,1-3H3,(H,20,22)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.881 g/mol  logS: -5.80993  SlogP: 4.58432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042259  Sterimol/B1: 3.34589  Sterimol/B2: 3.70124  Sterimol/B3: 4.19087
  Sterimol/B4: 6.7724  Sterimol/L: 18.7452 
 
 Surface and Volume Properties
  Accessible surface: 613.919  Positive charged surface: 348.056  Negative charged surface: 260.13  Volume: 332.625
  Hydrophobic surface: 580.387  Hydrophilic surface: 33.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00996322
CHEMDIV-ZINC05484068