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CHEMBRIDGE-ZINC01055496

 MMsINC code: MMs00654572
Type: Neutral
Formula: C13H11N3O4S
SMILES:   s1ccc(C(=O)N)c1NC(=O)Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H11N3O4S/c14-12(18)10-5-6-21-13(10)15-11(17)7-8-1-3-9(4-2-8)16(19)20/h1-6H,7H2,(H2,14,18)(H,15,17)

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Potential Energy
Epot(MMFF94)=69.3676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.314 g/mol  logS: -4.4237  SlogP: 1.93637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053411  Sterimol/B1: 2.41996  Sterimol/B2: 3.24602  Sterimol/B3: 4.81508
  Sterimol/B4: 5.64816  Sterimol/L: 16.23 
 
 Surface and Volume Properties
  Accessible surface: 510.538  Positive charged surface: 240.5  Negative charged surface: 270.037  Volume: 252.875
  Hydrophobic surface: 300.477  Hydrophilic surface: 210.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.