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CHEMDIV-ZINC06797707

 MMsINC code: MMs01026178
Type: Tautomer
Formula: C16H19ClN2S
SMILES:   Clc1cc(N2CCN(CC2)Cc2cc(sc2)C)ccc1
InChI:   InChI=1/C16H19ClN2S/c1-13-9-14(12-20-13)11-18-5-7-19(8-6-18)16-4-2-3-15(17)10-16/h2-4,9-10,12H,5-8,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.861 g/mol  logS: -3.82835  SlogP: 4.29852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121976  Sterimol/B1: 2.63522  Sterimol/B2: 3.32774  Sterimol/B3: 5.02353
  Sterimol/B4: 5.70863  Sterimol/L: 16.2343 
 
 Surface and Volume Properties
  Accessible surface: 546.173  Positive charged surface: 310.572  Negative charged surface: 235.601  Volume: 294.625
  Hydrophobic surface: 525.956  Hydrophilic surface: 20.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01026177
CHEMDIV-ZINC06797707