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IFLAB-ZINC05240190

 MMsINC code: MMs02080565
Type: Neutral
Formula: C20H16N4O4S
SMILES:   S(C)c1ccccc1-c1oc(nn1)NC(=O)c1cc(N2C(=O)CCC2=O)ccc1
InChI:   InChI=1/C20H16N4O4S/c1-29-15-8-3-2-7-14(15)19-22-23-20(28-19)21-18(27)12-5-4-6-13(11-12)24-16(25)9-10-17(24)26/h2-8,11H,9-10H2,1H3,(H,21,23,27)

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Potential Energy
Epot(MMFF94)=97.2903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.438 g/mol  logS: -7.34113  SlogP: 3.3642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126989  Sterimol/B1: 2.54748  Sterimol/B2: 3.67971  Sterimol/B3: 3.91678
  Sterimol/B4: 8.48575  Sterimol/L: 20.5022 
 
 Surface and Volume Properties
  Accessible surface: 665.567  Positive charged surface: 351.834  Negative charged surface: 313.732  Volume: 357
  Hydrophobic surface: 448.939  Hydrophilic surface: 216.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.