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PUBCHEM-ZINC03136339

 MMsINC code: MMs03000009
Type: Neutral
Formula: C18H22N2O2S
SMILES:   S(=O)(=O)(N\N=C/1\C=C2CCCCC2(C=C\1)C)c1ccc(cc1)C
InChI:   InChI=1/C18H22N2O2S/c1-14-6-8-17(9-7-14)23(21,22)20-19-16-10-12-18(2)11-4-3-5-15(18)13-16/h6-10,12-13,20H,3-5,11H2,1-2H3/b19-16+/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=120.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.452 g/mol  logS: -6.16255  SlogP: 3.70582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132128  Sterimol/B1: 2.19041  Sterimol/B2: 3.34737  Sterimol/B3: 4.44457
  Sterimol/B4: 8.07983  Sterimol/L: 14.983 
 
 Surface and Volume Properties
  Accessible surface: 575.696  Positive charged surface: 348.19  Negative charged surface: 227.506  Volume: 317.125
  Hydrophobic surface: 466.402  Hydrophilic surface: 109.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.