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COMGENEX-ZINC04765677

 MMsINC code: MMs01159185
Type: Neutral
Formula: C19H26N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)C(C)(C)C)C(CC)C)-c1ccccc1
InChI:   InChI=1/C19H26N4O2S/c1-6-12(2)14(20-17(25)19(3,4)5)15(24)21-18-23-22-16(26-18)13-10-8-7-9-11-13/h7-12,14H,6H2,1-5H3,(H,20,25)(H,21,23,24)/t12-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=89.2994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.509 g/mol  logS: -6.24205  SlogP: 3.7206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582108  Sterimol/B1: 2.32401  Sterimol/B2: 2.83306  Sterimol/B3: 5.36608
  Sterimol/B4: 8.26448  Sterimol/L: 19.3999 
 
 Surface and Volume Properties
  Accessible surface: 651.772  Positive charged surface: 379.179  Negative charged surface: 272.593  Volume: 363.875
  Hydrophobic surface: 466.09  Hydrophilic surface: 185.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.