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PUBCHEM-ZINC03724252

 MMsINC code: MMs03057416
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2 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: 0.200047  Sterimol/B1: 2.40505  Sterimol/B2: 3.3553  Sterimol/B3: 5.45001
  Sterimol/B4: 9.58054  Sterimol/L: 11.8023 
 
 Surface and Volume Properties
  Accessible surface: 513.304  Positive charged surface: 273.337  Negative charged surface: 239.967  Volume: 289.125
  Hydrophobic surface: 481.393  Hydrophilic surface: 31.911
 
 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


MMs03057417
PUBCHEM-ZINC03724252