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COMGENEX-ZINC04508936

 MMsINC code: MMs01143306
Type: Neutral
Formula: C23H32N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)CCC1CCCC1)C(CC)C)-c1ccc(cc1)C
InChI:   InChI=1/C23H32N4O2S/c1-4-16(3)20(24-19(28)14-11-17-7-5-6-8-17)21(29)25-23-27-26-22(30-23)18-12-9-15(2)10-13-18/h9-10,12-13,16-17,20H,4-8,11,14H2,1-3H3,(H,24,28)(H,25,27,29)/t16-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=86.9407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.601 g/mol  logS: -8.78649  SlogP: 4.95332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323962  Sterimol/B1: 1.98955  Sterimol/B2: 2.56703  Sterimol/B3: 5.09
  Sterimol/B4: 7.93818  Sterimol/L: 24.0772 
 
 Surface and Volume Properties
  Accessible surface: 757.536  Positive charged surface: 490.779  Negative charged surface: 266.757  Volume: 425.125
  Hydrophobic surface: 608.445  Hydrophilic surface: 149.091
 
 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.