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COMGENEX-ZINC00963717

 MMsINC code: MMs01128552
Type: Neutral
Formula: C23H32N2O3S
SMILES:   s1cc(nc1CN(C(=O)c1ccc(cc1)C(C)(C)C)CCC(C)C)C(OCC)=O
InChI:   InChI=1/C23H32N2O3S/c1-7-28-22(27)19-15-29-20(24-19)14-25(13-12-16(2)3)21(26)17-8-10-18(11-9-17)23(4,5)6/h8-11,15-16H,7,12-14H2,1-6H3

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Potential Energy
Epot(MMFF94)=122.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.586 g/mol  logS: -6.33523  SlogP: 5.5722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780788  Sterimol/B1: 2.72073  Sterimol/B2: 2.99827  Sterimol/B3: 4.93165
  Sterimol/B4: 9.8275  Sterimol/L: 17.3727 
 
 Surface and Volume Properties
  Accessible surface: 741.972  Positive charged surface: 473.167  Negative charged surface: 268.805  Volume: 420.125
  Hydrophobic surface: 544.272  Hydrophilic surface: 197.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.