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COMGENEX-ZINC04574134

 MMsINC code: MMs01148645
Type: Neutral
Formula: C21H22N2O2S
SMILES:   S(Cc1ccc(OC)cc1)C1=NC(C)=C(Cc2ccccc2)C(=O)N1C
InChI:   InChI=1/C21H22N2O2S/c1-15-19(13-16-7-5-4-6-8-16)20(24)23(2)21(22-15)26-14-17-9-11-18(25-3)12-10-17/h4-12H,13-14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.485 g/mol  logS: -5.57185  SlogP: 4.53947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892766  Sterimol/B1: 2.1695  Sterimol/B2: 3.26515  Sterimol/B3: 6.37614
  Sterimol/B4: 6.99945  Sterimol/L: 19.1302 
 
 Surface and Volume Properties
  Accessible surface: 637.479  Positive charged surface: 427.894  Negative charged surface: 209.585  Volume: 358.625
  Hydrophobic surface: 567.194  Hydrophilic surface: 70.285
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.