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COMGENEX-ZINC04375852

 MMsINC code: MMs01133969
Type: Neutral
Formula: C22H31N3O3S
SMILES:   S(CC(=O)N(C(C)C)C(C)C)C1=NC(C)=C(Cc2ccc(OC)cc2)C(=O)N1C
InChI:   InChI=1/C22H31N3O3S/c1-14(2)25(15(3)4)20(26)13-29-22-23-16(5)19(21(27)24(22)6)12-17-8-10-18(28-7)11-9-17/h8-11,14-15H,12-13H2,1-7H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.574 g/mol  logS: -5.17937  SlogP: 3.71827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101008  Sterimol/B1: 2.36005  Sterimol/B2: 3.30433  Sterimol/B3: 6.96596
  Sterimol/B4: 7.52455  Sterimol/L: 19.2233 
 
 Surface and Volume Properties
  Accessible surface: 713.994  Positive charged surface: 502.125  Negative charged surface: 211.869  Volume: 417.625
  Hydrophobic surface: 555.778  Hydrophilic surface: 158.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.