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CHEMBRIDGE-ZINC05027800

 MMsINC code: MMs00828812
Type: Neutral
Formula: C18H16N4O4S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)Nc1ccc([N+](=O)[O-])cc1)C2=O
InChI:   InChI=1/C18H16N4O4S/c23-15(20-11-5-7-12(8-6-11)22(25)26)9-21-10-19-17-16(18(21)24)13-3-1-2-4-14(13)27-17/h5-8,10H,1-4,9H2,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.416 g/mol  logS: -5.82222  SlogP: 3.28934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532285  Sterimol/B1: 3.4095  Sterimol/B2: 4.46181  Sterimol/B3: 4.47474
  Sterimol/B4: 5.88362  Sterimol/L: 18.3173 
 
 Surface and Volume Properties
  Accessible surface: 610.111  Positive charged surface: 345.528  Negative charged surface: 264.583  Volume: 329
  Hydrophobic surface: 424.588  Hydrophilic surface: 185.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.