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CHEMSTAR-ZINC02058079

 MMsINC code: MMs01079786
Type: Neutral
Formula: C13H17N3O7S3
SMILES:   S(=O)(=O)(NC)c1c2c(cc(S(=O)(=O)NC)cc2O)cc(S(=O)(=O)NC)c1
InChI:   InChI=1/C13H17N3O7S3/c1-14-24(18,19)9-4-8-5-10(25(20,21)15-2)7-12(26(22,23)16-3)13(8)11(17)6-9/h4-7,14-17H,1-3H3

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Potential Energy
Epot(MMFF94)=3.29283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.491 g/mol  logS: -2.41475  SlogP: -0.7303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129786  Sterimol/B1: 3.06122  Sterimol/B2: 4.73504  Sterimol/B3: 4.90976
  Sterimol/B4: 6.36637  Sterimol/L: 14.6678 
 
 Surface and Volume Properties
  Accessible surface: 583.393  Positive charged surface: 358.047  Negative charged surface: 218.45  Volume: 320
  Hydrophobic surface: 308.584  Hydrophilic surface: 274.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: no related molecules available.