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MAYBRIDGE-ZINC03134019

 MMsINC code: MMs02161303
Type: Ionized
Formula: C10H9N2O2S-
SMILES:   S(CCCC#N)c1ncccc1C(=O)[O-]
InChI:   InChI=1/C10H10N2O2S/c11-5-1-2-7-15-9-8(10(13)14)4-3-6-12-9/h3-4,6H,1-2,7H2,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.9126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.26 g/mol  logS: -2.15031  SlogP: 0.840984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350125  Sterimol/B1: 2.87937  Sterimol/B2: 3.00531  Sterimol/B3: 3.08061
  Sterimol/B4: 6.11191  Sterimol/L: 14.3142 
 
 Surface and Volume Properties
  Accessible surface: 434.779  Positive charged surface: 238.278  Negative charged surface: 196.501  Volume: 202.125
  Hydrophobic surface: 230.748  Hydrophilic surface: 204.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02161302
MAYBRIDGE-ZINC03134019