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CHEMBRIDGE-ZINC01058945

 MMsINC code: MMs00655522
Type: Neutral
Formula: C20H21N3O3S
SMILES:   S(CC(=O)c1ccc(OC)cc1)c1nnc(n1C)Cc1ccc(OC)cc1
InChI:   InChI=1/C20H21N3O3S/c1-23-19(12-14-4-8-16(25-2)9-5-14)21-22-20(23)27-13-18(24)15-6-10-17(26-3)11-7-15/h4-11H,12-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -5.33529  SlogP: 3.75727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677764  Sterimol/B1: 2.37823  Sterimol/B2: 4.52873  Sterimol/B3: 4.6146
  Sterimol/B4: 7.54655  Sterimol/L: 20.4578 
 
 Surface and Volume Properties
  Accessible surface: 666.576  Positive charged surface: 445.514  Negative charged surface: 221.062  Volume: 362.25
  Hydrophobic surface: 542.4  Hydrophilic surface: 124.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.