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COMGENEX-ZINC04708159

 MMsINC code: MMs01153361
Type: Neutral
Formula: C19H33N3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CC(CC(C)(C)C)C)CCCOCC
InChI:   InChI=1/C19H33N3O3S/c1-6-25-10-7-9-22(14-16(23)21-18-20-8-11-26-18)17(24)12-15(2)13-19(3,4)5/h8,11,15H,6-7,9-10,12-14H2,1-5H3,(H,20,21,23)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=96.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.557 g/mol  logS: -5.09699  SlogP: 3.7992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811462  Sterimol/B1: 2.39196  Sterimol/B2: 3.46848  Sterimol/B3: 3.88355
  Sterimol/B4: 13.5173  Sterimol/L: 17.6694 
 
 Surface and Volume Properties
  Accessible surface: 710.294  Positive charged surface: 506.021  Negative charged surface: 204.273  Volume: 388.375
  Hydrophobic surface: 527.064  Hydrophilic surface: 183.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.