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PUBCHEM-ZINC06091779

 MMsINC code: MMs03537830
Type: Neutral
Formula: C9H11ClN2O2S
SMILES:   Clc1c2c(CCNC2)ccc1S(=O)(=O)N
InChI:   InChI=1/C9H11ClN2O2S/c10-9-7-5-12-4-3-6(7)1-2-8(9)15(11,13)14/h1-2,12H,3-5H2,(H2,11,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.7862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.718 g/mol  logS: -2.27015  SlogP: 0.89947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792034  Sterimol/B1: 2.48151  Sterimol/B2: 2.76849  Sterimol/B3: 3.48009
  Sterimol/B4: 6.19187  Sterimol/L: 12.0355 
 
 Surface and Volume Properties
  Accessible surface: 398.257  Positive charged surface: 228.545  Negative charged surface: 169.712  Volume: 199.375
  Hydrophobic surface: 239.745  Hydrophilic surface: 158.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03537831
PUBCHEM-ZINC06091779