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PUBCHEM-ZINC05897316

 MMsINC code: MMs03434214
Type: Neutral
Formula: C18H18N2O2S2
SMILES:   s1cccc1\C=C\1/S\C(=N\c2ccc(OCC)cc2)\N(CC)C/1=O
InChI:   InChI=1/C18H18N2O2S2/c1-3-20-17(21)16(12-15-6-5-11-23-15)24-18(20)19-13-7-9-14(10-8-13)22-4-2/h5-12H,3-4H2,1-2H3/b16-12+,19-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.486 g/mol  logS: -5.41477  SlogP: 4.7707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620777  Sterimol/B1: 2.03365  Sterimol/B2: 4.20362  Sterimol/B3: 5.65662
  Sterimol/B4: 5.84261  Sterimol/L: 18.1251 
 
 Surface and Volume Properties
  Accessible surface: 591.463  Positive charged surface: 325.859  Negative charged surface: 265.603  Volume: 328.5
  Hydrophobic surface: 465.936  Hydrophilic surface: 125.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.