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PUBCHEM-ZINC06091779

 MMsINC code: MMs03537831
Type: Ionized
Formula: C9H11ClN2O2S
SMILES:   Clc1c2c(CC[NH2+]C2)ccc1S(=O)([O-])=[NH]
InChI:   InChI=1/C9H10ClN2O2S/c10-9-7-5-12-4-3-6(7)1-2-8(9)15(11,13)14/h1-2,12H,3-5H2,(H-,11,13,14)/q-1/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.718 g/mol  logS: -2.27015  SlogP: 0.19747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661022  Sterimol/B1: 2.5314  Sterimol/B2: 3.06102  Sterimol/B3: 3.39042
  Sterimol/B4: 6.40596  Sterimol/L: 11.8645 
 
 Surface and Volume Properties
  Accessible surface: 396.621  Positive charged surface: 207.858  Negative charged surface: 188.763  Volume: 201.875
  Hydrophobic surface: 242.046  Hydrophilic surface: 154.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 3  Basic groups: 1
  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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Parent related molecule:


MMs03537830
PUBCHEM-ZINC06091779