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NCID-ZINC01655110

 MMsINC code: MMs02293733
Type: Neutral
Formula: C18H20N2O2S
SMILES:   S(C\C=C\C)C1=N\C(=C/c2ccc(OC)cc2)\C(=O)N1CC=C
InChI:   InChI=1/C18H20N2O2S/c1-4-6-12-23-18-19-16(17(21)20(18)11-5-2)13-14-7-9-15(22-3)10-8-14/h4-10,13H,2,11-12H2,1,3H3/b6-4+,16-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.436 g/mol  logS: -5.04839  SlogP: 3.7296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520356  Sterimol/B1: 2.83231  Sterimol/B2: 2.88062  Sterimol/B3: 4.43327
  Sterimol/B4: 8.0231  Sterimol/L: 19.2556 
 
 Surface and Volume Properties
  Accessible surface: 621.325  Positive charged surface: 408.156  Negative charged surface: 213.168  Volume: 323.5
  Hydrophobic surface: 469.279  Hydrophilic surface: 152.046
 
 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.