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PUBCHEM-ZINC03730579

 MMsINC code: MMs03060844
Type: Neutral
Formula: C15H19ClN2S2
SMILES:   Clc1sc(cc1)C(N1CCNCC1)c1sc(cc1)CC
InChI:   InChI=1/C15H19ClN2S2/c1-2-11-3-4-12(19-11)15(13-5-6-14(16)20-13)18-9-7-17-8-10-18/h3-6,15,17H,2,7-10H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.916 g/mol  logS: -4.11406  SlogP: 4.11547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15956  Sterimol/B1: 3.42222  Sterimol/B2: 5.19908  Sterimol/B3: 5.22954
  Sterimol/B4: 7.30283  Sterimol/L: 13.8622 
 
 Surface and Volume Properties
  Accessible surface: 554.803  Positive charged surface: 345.587  Negative charged surface: 209.216  Volume: 302.625
  Hydrophobic surface: 499.731  Hydrophilic surface: 55.072
 
 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


MMs03060845
PUBCHEM-ZINC03730579