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PUBCHEM-ZINC05933057

 MMsINC code: MMs03450998
Type: Neutral
Formula: C13H14ClN3O2S
SMILES:   Clc1c2c(cncc2)c(S(=O)(=O)N2CCNCC2)cc1
InChI:   InChI=1/C13H14ClN3O2S/c14-12-1-2-13(11-9-16-4-3-10(11)12)20(18,19)17-7-5-15-6-8-17/h1-4,9,15H,5-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.793 g/mol  logS: -2.56825  SlogP: 1.4821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112128  Sterimol/B1: 2.53471  Sterimol/B2: 3.69527  Sterimol/B3: 3.7937
  Sterimol/B4: 7.09151  Sterimol/L: 13.2035 
 
 Surface and Volume Properties
  Accessible surface: 470.631  Positive charged surface: 280.933  Negative charged surface: 180.643  Volume: 262.125
  Hydrophobic surface: 374.464  Hydrophilic surface: 96.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03450999
PUBCHEM-ZINC05933057