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ASINEX-ZINC00836494

 MMsINC code: MMs00186843
Type: Neutral
Formula: C21H21N3O2S
SMILES:   S1\C(=C\c2ccc(O)cc2)\C(=O)N=C1N1CCN(CC1)c1cc(ccc1)C
InChI:   InChI=1/C21H21N3O2S/c1-15-3-2-4-17(13-15)23-9-11-24(12-10-23)21-22-20(26)19(27-21)14-16-5-7-18(25)8-6-16/h2-8,13-14,25H,9-12H2,1H3/b19-14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -5.062  SlogP: 3.49312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371883  Sterimol/B1: 2.4237  Sterimol/B2: 3.29324  Sterimol/B3: 3.81446
  Sterimol/B4: 8.55748  Sterimol/L: 18.775 
 
 Surface and Volume Properties
  Accessible surface: 644.055  Positive charged surface: 401.478  Negative charged surface: 242.577  Volume: 358.375
  Hydrophobic surface: 479.859  Hydrophilic surface: 164.196
 
 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.