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PUBCHEM-ZINC02934224

MMsINC code: MMs02962326

Type: Neutral
Formula: C23H25N3OS
SMILES:   S=C(Nc1ccc(Oc2ccccc2)cc1)N(C(C)c1ncccc1)C(C)C
InChI:   InChI=1/C23H25N3OS/c1-17(2)26(18(3)22-11-7-8-16-24-22)23(28)25-19-12-14-21(15-13-19)27-20-9-5-4-6-10-20/h4-18H,1-3H3,(H,25,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=186.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.539 g/mol  logS: -6.2028  SlogP: 6.1378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947582  Sterimol/B1: 2.23984  Sterimol/B2: 3.99749  Sterimol/B3: 6.2071
  Sterimol/B4: 6.43706  Sterimol/L: 18.2633 
 
 Surface and Volume Properties
  Accessible surface: 660.586  Positive charged surface: 380.997  Negative charged surface: 279.589  Volume: 390.875
  Hydrophobic surface: 561.064  Hydrophilic surface: 99.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.