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COMGENEX-ZINC05091127

 MMsINC code: MMs01173552
Type: Neutral
Formula: C19H18N4O3S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)c1cc(OC)ccc1)C)-c1ccccc1
InChI:   InChI=1/C19H18N4O3S/c1-12(20-17(25)14-9-6-10-15(11-14)26-2)16(24)21-19-23-22-18(27-19)13-7-4-3-5-8-13/h3-12H,1-2H3,(H,20,25)(H,21,23,24)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=92.0984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.444 g/mol  logS: -6.5289  SlogP: 2.9707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130226  Sterimol/B1: 2.16482  Sterimol/B2: 2.4489  Sterimol/B3: 3.78929
  Sterimol/B4: 7.3743  Sterimol/L: 23.0742 
 
 Surface and Volume Properties
  Accessible surface: 659.967  Positive charged surface: 370.717  Negative charged surface: 289.25  Volume: 349.625
  Hydrophobic surface: 503.939  Hydrophilic surface: 156.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.