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CHEMBRIDGE-ZINC01154065

 MMsINC code: MMs00673382
Type: Neutral
Formula: C20H25N3O3S
SMILES:   S=C(Nc1cc(OC)cc(OC)c1)N1CCN(CC1)c1cc(OC)ccc1
InChI:   InChI=1/C20H25N3O3S/c1-24-17-6-4-5-16(13-17)22-7-9-23(10-8-22)20(27)21-15-11-18(25-2)14-19(12-15)26-3/h4-6,11-14H,7-10H2,1-3H3,(H,21,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.653 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: 0.0846636  Sterimol/B1: 2.56249  Sterimol/B2: 4.51582  Sterimol/B3: 5.27404
  Sterimol/B4: 9.3795  Sterimol/L: 17.8857 
 
 Surface and Volume Properties
  Accessible surface: 663.708  Positive charged surface: 482.612  Negative charged surface: 181.096  Volume: 372
  Hydrophobic surface: 540.411  Hydrophilic surface: 123.297
 
 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.