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PUBCHEM-ZINC03724252

 MMsINC code: MMs03057417
Type: Ionized
Formula: C15H17Cl2N2S+
SMILES:   Clc1ccccc1C([NH+]1CCNCC1)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/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.287 g/mol  logS: -4.50213  SlogP: 2.7279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241143  Sterimol/B1: 2.77365  Sterimol/B2: 2.99849  Sterimol/B3: 6.27095
  Sterimol/B4: 8.94137  Sterimol/L: 11.9439 
 
 Surface and Volume Properties
  Accessible surface: 528.287  Positive charged surface: 284.333  Negative charged surface: 243.954  Volume: 296.125
  Hydrophobic surface: 486.928  Hydrophilic surface: 41.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03057416
PUBCHEM-ZINC03724252