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COMGENEX-ZINC06683029

 MMsINC code: MMs01181185
Type: Neutral
Formula: C19H20N4O3S
SMILES:   s1ccnc1CN(C(=O)CN1C=C(C)C(=O)NC1=O)CCc1ccccc1
InChI:   InChI=1/C19H20N4O3S/c1-14-11-23(19(26)21-18(14)25)13-17(24)22(12-16-20-8-10-27-16)9-7-15-5-3-2-4-6-15/h2-6,8,10-11H,7,9,12-13H2,1H3,(H,21,25,26)

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Potential Energy
Epot(MMFF94)=51.4166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.46 g/mol  logS: -2.68931  SlogP: 2.43637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109466  Sterimol/B1: 2.25419  Sterimol/B2: 4.08096  Sterimol/B3: 6.15521
  Sterimol/B4: 8.16235  Sterimol/L: 16.4787 
 
 Surface and Volume Properties
  Accessible surface: 636.494  Positive charged surface: 372.639  Negative charged surface: 263.855  Volume: 353.75
  Hydrophobic surface: 485.207  Hydrophilic surface: 151.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.