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NCID-ZINC05369339

 MMsINC code: MMs02455432
Type: Neutral
Formula: C13H11N3O6S
SMILES:   s1c(NC(Cc2ccccc2)C(O)=O)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C13H11N3O6S/c17-13(18)9(6-8-4-2-1-3-5-8)14-12-10(15(19)20)7-11(23-12)16(21)22/h1-5,7,9,14H,6H2,(H,17,18)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=88.7692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.312 g/mol  logS: -4.86328  SlogP: 2.67227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257411  Sterimol/B1: 2.43481  Sterimol/B2: 3.95621  Sterimol/B3: 5.36177
  Sterimol/B4: 8.50036  Sterimol/L: 13.1044 
 
 Surface and Volume Properties
  Accessible surface: 521.889  Positive charged surface: 204.829  Negative charged surface: 317.06  Volume: 268.875
  Hydrophobic surface: 281.012  Hydrophilic surface: 240.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02455433
NCID-ZINC05369339