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COMGENEX-ZINC06676431

 MMsINC code: MMs01178803
Type: Neutral
Formula: C23H24N2O3S
SMILES:   s1ccnc1CN(C(=O)c1ccccc1C(OC)=O)C(CCc1ccccc1)C
InChI:   InChI=1/C23H24N2O3S/c1-17(12-13-18-8-4-3-5-9-18)25(16-21-24-14-15-29-21)22(26)19-10-6-7-11-20(19)23(27)28-2/h3-11,14-15,17H,12-13,16H2,1-2H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=112.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -4.63445  SlogP: 4.85977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158996  Sterimol/B1: 2.28373  Sterimol/B2: 4.71182  Sterimol/B3: 4.81818
  Sterimol/B4: 8.88461  Sterimol/L: 17.3736 
 
 Surface and Volume Properties
  Accessible surface: 647.116  Positive charged surface: 404.374  Negative charged surface: 242.742  Volume: 396.25
  Hydrophobic surface: 589.413  Hydrophilic surface: 57.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.