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CHEMBRIDGE-ZINC01155270

 MMsINC code: MMs00673836
Type: Neutral
Formula: C20H25N3O3S
SMILES:   S=C(Nc1ccc(OC)cc1OC)N1CCN(CC1)c1cc(OC)ccc1
InChI:   InChI=1/C20H25N3O3S/c1-24-16-6-4-5-15(13-16)22-9-11-23(12-10-22)20(27)21-18-8-7-17(25-2)14-19(18)26-3/h4-8,13-14H,9-12H2,1-3H3,(H,21,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.504 g/mol  logS: -4.79751  SlogP: 3.2314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124055  Sterimol/B1: 2.49912  Sterimol/B2: 4.23055  Sterimol/B3: 6.25354
  Sterimol/B4: 8.84529  Sterimol/L: 17.6985 
 
 Surface and Volume Properties
  Accessible surface: 667.95  Positive charged surface: 492.9  Negative charged surface: 175.05  Volume: 370.875
  Hydrophobic surface: 553.609  Hydrophilic surface: 114.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.