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COMGENEX-ZINC04518080

 MMsINC code: MMs01144476
Type: Neutral
Formula: C19H20N4O4S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)c1occc1)C(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C19H20N4O4S/c1-11(2)15(20-16(24)14-5-4-10-27-14)17(25)21-19-23-22-18(28-19)12-6-8-13(26-3)9-7-12/h4-11,15H,1-3H3,(H,20,24)(H,21,23,25)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.459 g/mol  logS: -6.68401  SlogP: 3.1998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345482  Sterimol/B1: 2.06772  Sterimol/B2: 3.32079  Sterimol/B3: 5.45393
  Sterimol/B4: 7.17852  Sterimol/L: 22.2985 
 
 Surface and Volume Properties
  Accessible surface: 674.277  Positive charged surface: 385.887  Negative charged surface: 288.39  Volume: 362
  Hydrophobic surface: 505.019  Hydrophilic surface: 169.258
 
 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.