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ENAMINE-ZINC03378367

 MMsINC code: MMs01405333
Type: Neutral
Formula: C20H17N3O5S
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)COC(=O)\C=C\c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C20H17N3O5S/c24-17(9-8-12-4-3-5-13(10-12)23(26)27)28-11-16-21-19(25)18-14-6-1-2-7-15(14)29-20(18)22-16/h3-5,8-10H,1-2,6-7,11H2,(H,21,22,25)/b9-8+

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Potential Energy
Epot(MMFF94)=78.0234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.438 g/mol  logS: -6.71739  SlogP: 3.56504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0060885  Sterimol/B1: 2.5313  Sterimol/B2: 2.94389  Sterimol/B3: 2.96856
  Sterimol/B4: 7.22973  Sterimol/L: 22.0999 
 
 Surface and Volume Properties
  Accessible surface: 669.036  Positive charged surface: 356.615  Negative charged surface: 312.422  Volume: 358.5
  Hydrophobic surface: 466.977  Hydrophilic surface: 202.059
 
 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.