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PUBCHEM-ZINC02748526

MMsINC code: MMs02916075

Type: Neutral
Formula: C15H15NOS
SMILES:   s1cccc1CNC(=O)C1CC1c1ccccc1
InChI:   InChI=1/C15H15NOS/c17-15(16-10-12-7-4-8-18-12)14-9-13(14)11-5-2-1-3-6-11/h1-8,13-14H,9-10H2,(H,16,17)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=59.7162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.357 g/mol  logS: -3.1487  SlogP: 3.4344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952371  Sterimol/B1: 2.4364  Sterimol/B2: 3.60105  Sterimol/B3: 3.72472
  Sterimol/B4: 6.91319  Sterimol/L: 14.9357 
 
 Surface and Volume Properties
  Accessible surface: 502.763  Positive charged surface: 277.629  Negative charged surface: 225.134  Volume: 253.375
  Hydrophobic surface: 450.914  Hydrophilic surface: 51.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.