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COMGENEX-ZINC04875449

 MMsINC code: MMs01165132
Type: Neutral
Formula: C17H22N2O2S
SMILES:   S(Cc1ccc(OC)cc1)C1=NC(=CC(=O)N1C)C(C)(C)C
InChI:   InChI=1/C17H22N2O2S/c1-17(2,3)14-10-15(20)19(4)16(18-14)22-11-12-6-8-13(21-5)9-7-12/h6-10H,11H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.441 g/mol  logS: -4.3382  SlogP: 3.9528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717617  Sterimol/B1: 3.32822  Sterimol/B2: 3.50216  Sterimol/B3: 4.2618
  Sterimol/B4: 7.42583  Sterimol/L: 17.0307 
 
 Surface and Volume Properties
  Accessible surface: 578.955  Positive charged surface: 391.979  Negative charged surface: 186.976  Volume: 315.25
  Hydrophobic surface: 439.507  Hydrophilic surface: 139.448
 
 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.