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ENAMINE-ZINC03268735

MMsINC code: MMs01341194

Type: Neutral
Formula: C14H15NOS
SMILES:   s1cccc1C(=O)CNC(C)c1ccccc1
InChI:   InChI=1/C14H15NOS/c1-11(12-6-3-2-4-7-12)15-10-13(16)14-8-5-9-17-14/h2-9,11,15H,10H2,1H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=59.5361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.346 g/mol  logS: -3.35851  SlogP: 3.3771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695849  Sterimol/B1: 2.23944  Sterimol/B2: 2.29163  Sterimol/B3: 4.96527
  Sterimol/B4: 5.65648  Sterimol/L: 15.6116 
 
 Surface and Volume Properties
  Accessible surface: 490.92  Positive charged surface: 247.977  Negative charged surface: 242.943  Volume: 244.375
  Hydrophobic surface: 425.193  Hydrophilic surface: 65.727
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs01341195
ENAMINE-ZINC03268735