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COMGENEX-ZINC04573978

 MMsINC code: MMs01148542
Type: Neutral
Formula: C21H21N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1cc2c(cc1)cccc2)CC1CC1)C
InChI:   InChI=1/C21H21N3O2S/c1-14-11-22-21(27-14)23-19(25)13-24(12-15-6-7-15)20(26)18-9-8-16-4-2-3-5-17(16)10-18/h2-5,8-11,15H,6-7,12-13H2,1H3,(H,22,23,25)

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Potential Energy
Epot(MMFF94)=160.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -5.7128  SlogP: 4.09562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574073  Sterimol/B1: 3.26458  Sterimol/B2: 3.77802  Sterimol/B3: 4.30054
  Sterimol/B4: 10.2814  Sterimol/L: 17.0583 
 
 Surface and Volume Properties
  Accessible surface: 656.524  Positive charged surface: 389.292  Negative charged surface: 256.306  Volume: 360.75
  Hydrophobic surface: 534.878  Hydrophilic surface: 121.646
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.