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CHEMDIV-ZINC06876886

 MMsINC code: MMs01051980
Type: Neutral
Formula: C17H18N2O2S
SMILES:   S1c2c(N(CC1C)C(=O)Nc1cc(OC)ccc1)cccc2
InChI:   InChI=1/C17H18N2O2S/c1-12-11-19(15-8-3-4-9-16(15)22-12)17(20)18-13-6-5-7-14(10-13)21-2/h3-10,12H,11H2,1-2H3,(H,18,20)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.409 g/mol  logS: -4.69389  SlogP: 4.2279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407926  Sterimol/B1: 1.969  Sterimol/B2: 3.00168  Sterimol/B3: 3.44249
  Sterimol/B4: 9.19086  Sterimol/L: 16.4528 
 
 Surface and Volume Properties
  Accessible surface: 551.043  Positive charged surface: 351.038  Negative charged surface: 200.005  Volume: 294.875
  Hydrophobic surface: 463.997  Hydrophilic surface: 87.046
 
 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: no related molecules available.