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PUBCHEM-ZINC03609045

 MMsINC code: MMs03021143
Type: Neutral
Formula: C13H10N2O3S
SMILES:   S(=O)(=O)(N)c1cc2c(noc2-c2ccccc2)cc1
InChI:   InChI=1/C13H10N2O3S/c14-19(16,17)10-6-7-12-11(8-10)13(18-15-12)9-4-2-1-3-5-9/h1-8H,(H2,14,16,17)

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Potential Energy
Epot(MMFF94)=58.7508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.3 g/mol  logS: -4.4997  SlogP: 2.1422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570418  Sterimol/B1: 2.90018  Sterimol/B2: 3.10939  Sterimol/B3: 3.31301
  Sterimol/B4: 6.32551  Sterimol/L: 13.1544 
 
 Surface and Volume Properties
  Accessible surface: 463.912  Positive charged surface: 215.71  Negative charged surface: 244.026  Volume: 232.75
  Hydrophobic surface: 293.663  Hydrophilic surface: 170.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03021144
PUBCHEM-ZINC03609045