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IFLAB-ZINC05240268

 MMsINC code: MMs02080603
Type: Neutral
Formula: C20H16N4O4S
SMILES:   S(C)c1cc(ccc1)-c1oc(nn1)NC(=O)c1cc(N2C(=O)CCC2=O)ccc1
InChI:   InChI=1/C20H16N4O4S/c1-29-15-7-3-5-13(11-15)19-22-23-20(28-19)21-18(27)12-4-2-6-14(10-12)24-16(25)8-9-17(24)26/h2-7,10-11H,8-9H2,1H3,(H,21,23,27)

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Potential Energy
Epot(MMFF94)=84.1749 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: 0.0109078  Sterimol/B1: 2.96402  Sterimol/B2: 3.70151  Sterimol/B3: 3.86704
  Sterimol/B4: 6.63018  Sterimol/L: 22.4946 
 
 Surface and Volume Properties
  Accessible surface: 675.169  Positive charged surface: 344.095  Negative charged surface: 331.074  Volume: 357.75
  Hydrophobic surface: 434.692  Hydrophilic surface: 240.477
 
 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.