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CHEMDIV-ZINC06808500

 MMsINC code: MMs01036029
Type: Neutral
Formula: C18H19ClN2OS2
SMILES:   Clc1cc2SCc3cc(sc3-c2cc1)C(=O)N1CCN(CC1)CC
InChI:   InChI=1/C18H19ClN2OS2/c1-2-20-5-7-21(8-6-20)18(22)16-9-12-11-23-15-10-13(19)3-4-14(15)17(12)24-16/h3-4,9-10H,2,5-8,11H2,1H3

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Potential Energy
Epot(MMFF94)=100.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.948 g/mol  logS: -5.8789  SlogP: 4.7183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376756  Sterimol/B1: 3.31859  Sterimol/B2: 3.81308  Sterimol/B3: 3.91942
  Sterimol/B4: 6.17812  Sterimol/L: 18.2976 
 
 Surface and Volume Properties
  Accessible surface: 604.479  Positive charged surface: 347.93  Negative charged surface: 256.549  Volume: 338.75
  Hydrophobic surface: 498.399  Hydrophilic surface: 106.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01036030
CHEMDIV-ZINC06808500