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NCID-ZINC04721730

MMsINC code: MMs02397198

Type: Neutral
Formula: C7H4N4O2S
SMILES:   S1(=O)(=O)N=C(N=[N+]=[N-])c2c1cccc2
InChI:   InChI=1/C7H4N4O2S/c8-11-9-7-5-3-1-2-4-6(5)14(12,13)10-7/h1-4H

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=23.1931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.201 g/mol  logS: -2.40809  SlogP: 1.4458  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0349279  Sterimol/B1: 2.57298  Sterimol/B2: 3.06357  Sterimol/B3: 3.06757
  Sterimol/B4: 5.91635  Sterimol/L: 11.7809 
 
 Surface and Volume Properties
  Accessible surface: 359.775  Positive charged surface: 116.979  Negative charged surface: 242.796  Volume: 154.625
  Hydrophobic surface: 163.001  Hydrophilic surface: 196.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.