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CHEMBLOCK-ZINC04360386

 MMsINC code: MMs00549394
Type: Neutral
Formula: C9H6N4O4S
SMILES:   s1ccnc1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C9H6N4O4S/c14-12(15)6-1-2-7(8(5-6)13(16)17)11-9-10-3-4-18-9/h1-5H,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.237 g/mol  logS: -4.05703  SlogP: 2.7031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347201  Sterimol/B1: 2.30748  Sterimol/B2: 2.76354  Sterimol/B3: 3.22215
  Sterimol/B4: 6.65531  Sterimol/L: 13.6931 
 
 Surface and Volume Properties
  Accessible surface: 421.144  Positive charged surface: 163.58  Negative charged surface: 257.564  Volume: 202.5
  Hydrophobic surface: 226.928  Hydrophilic surface: 194.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.