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COMGENEX-ZINC04706500

 MMsINC code: MMs01153144
Type: Neutral
Formula: C22H32N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)CCCCCC)C(CC)C)-c1cc(ccc1)C
InChI:   InChI=1/C22H32N4O2S/c1-5-7-8-9-13-18(27)23-19(16(4)6-2)20(28)24-22-26-25-21(29-22)17-12-10-11-15(3)14-17/h10-12,14,16,19H,5-9,13H2,1-4H3,(H,23,27)(H,24,26,28)/t16-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=79.8692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.59 g/mol  logS: -8.37331  SlogP: 4.95332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355184  Sterimol/B1: 2.84059  Sterimol/B2: 3.03166  Sterimol/B3: 4.82791
  Sterimol/B4: 8.74538  Sterimol/L: 23.8032 
 
 Surface and Volume Properties
  Accessible surface: 760.287  Positive charged surface: 494.315  Negative charged surface: 265.973  Volume: 418.75
  Hydrophobic surface: 597.02  Hydrophilic surface: 163.267
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.