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COMGENEX-ZINC06836762

 MMsINC code: MMs01215286
Type: Neutral
Formula: C24H25N3O2S
SMILES:   s1cc(nc1CN(C(=O)C1CCC1)Cc1ccccc1)C(=O)NCc1ccccc1
InChI:   InChI=1/C24H25N3O2S/c28-23(25-14-18-8-3-1-4-9-18)21-17-30-22(26-21)16-27(24(29)20-12-7-13-20)15-19-10-5-2-6-11-19/h1-6,8-11,17,20H,7,12-16H2,(H,25,28)

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Potential Energy
Epot(MMFF94)=77.0616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -4.7854  SlogP: 5.2012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063376  Sterimol/B1: 2.86257  Sterimol/B2: 3.42998  Sterimol/B3: 4.14894
  Sterimol/B4: 8.52899  Sterimol/L: 17.8082 
 
 Surface and Volume Properties
  Accessible surface: 670.598  Positive charged surface: 318.034  Negative charged surface: 247.556  Volume: 407.375
  Hydrophobic surface: 595.592  Hydrophilic surface: 75.006
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.