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COMGENEX-ZINC04920745

 MMsINC code: MMs01169042
Type: Neutral
Formula: C20H20N4O3S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)c1ccccc1C)C)-c1cc(OC)ccc1
InChI:   InChI=1/C20H20N4O3S/c1-12-7-4-5-10-16(12)18(26)21-13(2)17(25)22-20-24-23-19(28-20)14-8-6-9-15(11-14)27-3/h4-11,13H,1-3H3,(H,21,26)(H,22,24,25)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=107.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.471 g/mol  logS: -7.00282  SlogP: 3.27912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128158  Sterimol/B1: 2.55179  Sterimol/B2: 3.69059  Sterimol/B3: 4.69549
  Sterimol/B4: 6.29676  Sterimol/L: 21.5334 
 
 Surface and Volume Properties
  Accessible surface: 679.964  Positive charged surface: 393.558  Negative charged surface: 286.407  Volume: 367
  Hydrophobic surface: 533.55  Hydrophilic surface: 146.414
 
 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.