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PUBCHEM-ZINC03714227

 MMsINC code: MMs03054831
Type: Neutral
Formula: C17H21ClN2S2
SMILES:   Clc1sc(cc1)C(N1CCCNCC1)c1ccc(SC)cc1
InChI:   InChI=1/C17H21ClN2S2/c1-21-14-5-3-13(4-6-14)17(15-7-8-16(18)22-15)20-11-2-9-19-10-12-20/h3-8,17,19H,2,9-12H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.954 g/mol  logS: -5.0154  SlogP: 4.6036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209028  Sterimol/B1: 3.98518  Sterimol/B2: 4.76272  Sterimol/B3: 5.34332
  Sterimol/B4: 7.68707  Sterimol/L: 14.1713 
 
 Surface and Volume Properties
  Accessible surface: 569.187  Positive charged surface: 325.814  Negative charged surface: 243.373  Volume: 330.125
  Hydrophobic surface: 503.951  Hydrophilic surface: 65.236
 
 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


MMs03054832
PUBCHEM-ZINC03714227