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PUBCHEM-ZINC05393975

MMsINC code: MMs03256627

Type: Neutral
Formula: C21H18N2O2S
SMILES:   s1cccc1C(Nc1ccccc1OC)c1ccc2c(nccc2)c1O
InChI:   InChI=1/C21H18N2O2S/c1-25-17-8-3-2-7-16(17)23-20(18-9-5-13-26-18)15-11-10-14-6-4-12-22-19(14)21(15)24/h2-13,20,23-24H,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=125.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.453 g/mol  logS: -4.80078  SlogP: 5.3075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137663  Sterimol/B1: 2.30244  Sterimol/B2: 4.24791  Sterimol/B3: 4.72135
  Sterimol/B4: 9.54921  Sterimol/L: 15.9178 
 
 Surface and Volume Properties
  Accessible surface: 610.509  Positive charged surface: 367.576  Negative charged surface: 237.396  Volume: 346.375
  Hydrophobic surface: 555.265  Hydrophilic surface: 55.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.