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PUBCHEM-ZINC03724251

 MMsINC code: MMs03057414
Type: Neutral
Formula: C15H16Cl2N2S
SMILES:   Clc1ccccc1C(N1CCNCC1)c1sc(Cl)cc1
InChI:   InChI=1/C15H16Cl2N2S/c16-12-4-2-1-3-11(12)15(13-5-6-14(17)20-13)19-9-7-18-8-10-19/h1-6,15,18H,7-10H2/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.279 g/mol  logS: -4.52652  SlogP: 4.145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218219  Sterimol/B1: 2.31551  Sterimol/B2: 3.14141  Sterimol/B3: 5.75774
  Sterimol/B4: 9.42303  Sterimol/L: 11.8192 
 
 Surface and Volume Properties
  Accessible surface: 518.108  Positive charged surface: 277.974  Negative charged surface: 240.135  Volume: 290.5
  Hydrophobic surface: 486.186  Hydrophilic surface: 31.922
 
 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


MMs03057415
PUBCHEM-ZINC03724251