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COMGENEX-ZINC04905897

 MMsINC code: MMs01166834
Type: Neutral
Formula: C23H31N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(cc1)CCCCC)C1CCCCC1
InChI:   InChI=1/C23H31N3O2S/c1-2-3-5-8-18-11-13-19(14-12-18)22(28)26(20-9-6-4-7-10-20)17-21(27)25-23-24-15-16-29-23/h11-16,20H,2-10,17H2,1H3,(H,24,25,27)

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Potential Energy
Epot(MMFF94)=286.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.586 g/mol  logS: -6.89876  SlogP: 5.28937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10042  Sterimol/B1: 4.01013  Sterimol/B2: 5.08604  Sterimol/B3: 5.53389
  Sterimol/B4: 7.20584  Sterimol/L: 20.0379 
 
 Surface and Volume Properties
  Accessible surface: 706.573  Positive charged surface: 487.007  Negative charged surface: 219.566  Volume: 405.75
  Hydrophobic surface: 587.983  Hydrophilic surface: 118.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.