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CHEMDIV-ZINC04686147

 MMsINC code: MMs00941951
Type: Neutral
Formula: C18H24N2O2S
SMILES:   S1CC(=O)N(c2c1cccc2)CC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C18H24N2O2S/c1-12-6-5-7-14(13(12)2)19-17(21)10-20-15-8-3-4-9-16(15)23-11-18(20)22/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,21)/t12-,13+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.468 g/mol  logS: -5.01192  SlogP: 3.0662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627039  Sterimol/B1: 3.60189  Sterimol/B2: 3.62153  Sterimol/B3: 3.64493
  Sterimol/B4: 6.42522  Sterimol/L: 15.9119 
 
 Surface and Volume Properties
  Accessible surface: 567.985  Positive charged surface: 368.581  Negative charged surface: 199.403  Volume: 323
  Hydrophobic surface: 428.963  Hydrophilic surface: 139.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.