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COMGENEX-ZINC04929623

 MMsINC code: MMs01170843
Type: Neutral
Formula: C18H24N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)CC)C(CC)C)-c1ccc(cc1)C
InChI:   InChI=1/C18H24N4O2S/c1-5-12(4)15(19-14(23)6-2)16(24)20-18-22-21-17(25-18)13-9-7-11(3)8-10-13/h7-10,12,15H,5-6H2,1-4H3,(H,19,23)(H,20,22,24)/t12-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=72.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.482 g/mol  logS: -6.31243  SlogP: 3.39292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038551  Sterimol/B1: 2.23464  Sterimol/B2: 3.42228  Sterimol/B3: 3.60965
  Sterimol/B4: 8.02087  Sterimol/L: 20.0403 
 
 Surface and Volume Properties
  Accessible surface: 657.428  Positive charged surface: 397.246  Negative charged surface: 260.182  Volume: 351.375
  Hydrophobic surface: 478.07  Hydrophilic surface: 179.358
 
 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.