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NCID-ZINC01606347

 MMsINC code: MMs02258313
Type: Neutral
Formula: C7H5N3O4S
SMILES:   S(C)c1oc(nn1)-c1oc([N+](=O)[O-])cc1
InChI:   InChI=1/C7H5N3O4S/c1-15-7-9-8-6(14-7)4-2-3-5(13-4)10(11)12/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.2 g/mol  logS: -5.64399  SlogP: 1.9597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00623487  Sterimol/B1: 2.37439  Sterimol/B2: 2.3756  Sterimol/B3: 4.11082
  Sterimol/B4: 4.19667  Sterimol/L: 14.8919 
 
 Surface and Volume Properties
  Accessible surface: 407.188  Positive charged surface: 152.72  Negative charged surface: 254.468  Volume: 173.625
  Hydrophobic surface: 168.569  Hydrophilic surface: 238.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.