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COMGENEX-ZINC04919484

 MMsINC code: MMs01168763
Type: Neutral
Formula: C17H22N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)CC(C)C)C)-c1cc(ccc1)C
InChI:   InChI=1/C17H22N4O2S/c1-10(2)8-14(22)18-12(4)15(23)19-17-21-20-16(24-17)13-7-5-6-11(3)9-13/h5-7,9-10,12H,8H2,1-4H3,(H,18,22)(H,19,21,23)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=66.4901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.455 g/mol  logS: -6.42411  SlogP: 3.00282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237116  Sterimol/B1: 2.30243  Sterimol/B2: 3.37972  Sterimol/B3: 3.93174
  Sterimol/B4: 7.02134  Sterimol/L: 20.9621 
 
 Surface and Volume Properties
  Accessible surface: 642.198  Positive charged surface: 383.477  Negative charged surface: 258.721  Volume: 332.375
  Hydrophobic surface: 459.884  Hydrophilic surface: 182.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.