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IFLAB-ZINC05240371

 MMsINC code: MMs02080648
Type: Neutral
Formula: C20H16N4O4S
SMILES:   S(C)c1ccc(cc1)-c1oc(nn1)NC(=O)c1cc(N2C(=O)CCC2=O)ccc1
InChI:   InChI=1/C20H16N4O4S/c1-29-15-7-5-12(6-8-15)19-22-23-20(28-19)21-18(27)13-3-2-4-14(11-13)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)=85.6413 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: 0.0110044  Sterimol/B1: 3.73346  Sterimol/B2: 3.82181  Sterimol/B3: 4.12455
  Sterimol/B4: 5.55114  Sterimol/L: 22.7212 
 
 Surface and Volume Properties
  Accessible surface: 680.995  Positive charged surface: 344.76  Negative charged surface: 336.235  Volume: 358.5
  Hydrophobic surface: 437.522  Hydrophilic surface: 243.473
 
 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.