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ENAMINE-ZINC03357139

 MMsINC code: MMs01393466
Type: Neutral
Formula: C20H18N4O3S2
SMILES:   s1c(C)c(nc1NC(=O)c1sc2N=C(NC(=O)c2c1C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C20H18N4O3S2/c1-9-14-17(25)21-11(3)22-19(14)29-16(9)18(26)24-20-23-15(10(2)28-20)12-5-7-13(27-4)8-6-12/h5-8H,1-4H3,(H,21,22,25)(H,23,24,26)

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Potential Energy
Epot(MMFF94)=82.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.521 g/mol  logS: -6.67752  SlogP: 4.54264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00982342  Sterimol/B1: 2.67422  Sterimol/B2: 2.85162  Sterimol/B3: 3.10711
  Sterimol/B4: 7.40235  Sterimol/L: 22.274 
 
 Surface and Volume Properties
  Accessible surface: 674.354  Positive charged surface: 395.189  Negative charged surface: 279.165  Volume: 373.5
  Hydrophobic surface: 526.886  Hydrophilic surface: 147.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.