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ENAMINE-ZINC05263274

 MMsINC code: MMs01604619
Type: Neutral
Formula: C20H18N4O4S
SMILES:   s1c2c(N=C(NC2=O)COC(=O)C2=NN(CC(C)C)C(=O)c3c2cccc3)cc1
InChI:   InChI=1/C20H18N4O4S/c1-11(2)9-24-19(26)13-6-4-3-5-12(13)16(23-24)20(27)28-10-15-21-14-7-8-29-17(14)18(25)22-15/h3-8,11H,9-10H2,1-2H3,(H,21,22,25)

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Potential Energy
Epot(MMFF94)=103.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.454 g/mol  logS: -5.63196  SlogP: 2.5808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355465  Sterimol/B1: 2.43696  Sterimol/B2: 4.0901  Sterimol/B3: 4.28208
  Sterimol/B4: 8.42763  Sterimol/L: 17.2788 
 
 Surface and Volume Properties
  Accessible surface: 641.223  Positive charged surface: 356.562  Negative charged surface: 284.661  Volume: 359.625
  Hydrophobic surface: 451.654  Hydrophilic surface: 189.569
 
 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.