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ENAMINE-ZINC06110819

 MMsINC code: MMs01656464
Type: Neutral
Formula: C16H13FN4O4S
SMILES:   s1c2N=CN(CC(=O)Nc3cc([N+](=O)[O-])ccc3F)C(=O)c2c(C)c1C
InChI:   InChI=1/C16H13FN4O4S/c1-8-9(2)26-15-14(8)16(23)20(7-18-15)6-13(22)19-12-5-10(21(24)25)3-4-11(12)17/h3-5,7H,6H2,1-2H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.368 g/mol  logS: -5.50225  SlogP: 3.16654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114144  Sterimol/B1: 1.969  Sterimol/B2: 4.71545  Sterimol/B3: 4.97602
  Sterimol/B4: 6.40562  Sterimol/L: 16.4193 
 
 Surface and Volume Properties
  Accessible surface: 582.474  Positive charged surface: 281.887  Negative charged surface: 300.586  Volume: 308.625
  Hydrophobic surface: 399.432  Hydrophilic surface: 183.042
 
 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.