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COMGENEX-ZINC04752782

 MMsINC code: MMs01157409
Type: Neutral
Formula: C23H34N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)CC(CC(C)(C)C)C)C(C)C)-c1ccc(cc1)C
InChI:   InChI=1/C23H34N4O2S/c1-14(2)19(24-18(28)12-16(4)13-23(5,6)7)20(29)25-22-27-26-21(30-22)17-10-8-15(3)9-11-17/h8-11,14,16,19H,12-13H2,1-7H3,(H,24,28)(H,25,27,29)/t16-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=124.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.617 g/mol  logS: -8.88853  SlogP: 5.05522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292507  Sterimol/B1: 3.08602  Sterimol/B2: 3.63976  Sterimol/B3: 3.67222
  Sterimol/B4: 6.55239  Sterimol/L: 24.4074 
 
 Surface and Volume Properties
  Accessible surface: 762.812  Positive charged surface: 468.886  Negative charged surface: 293.926  Volume: 432.625
  Hydrophobic surface: 552.315  Hydrophilic surface: 210.497
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.