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COMGENEX-ZINC04795334

 MMsINC code: MMs01161429
Type: Neutral
Formula: C17H23N5O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)NC(C)(C)C)C)-c1ccc(cc1)C
InChI:   InChI=1/C17H23N5O2S/c1-10-6-8-12(9-7-10)14-21-22-16(25-14)19-13(23)11(2)18-15(24)20-17(3,4)5/h6-9,11H,1-5H3,(H2,18,20,24)(H,19,22,23)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=52.1406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.47 g/mol  logS: -6.00739  SlogP: 2.93822  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0202104  Sterimol/B1: 3.50305  Sterimol/B2: 3.62285  Sterimol/B3: 3.65587
  Sterimol/B4: 5.13853  Sterimol/L: 21.6497 
 
 Surface and Volume Properties
  Accessible surface: 655.831  Positive charged surface: 390.057  Negative charged surface: 265.774  Volume: 345.375
  Hydrophobic surface: 445.924  Hydrophilic surface: 209.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.