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CHEMBRIDGE-ZINC00657108

 MMsINC code: MMs00638250
Type: Neutral
Formula: C18H20N2O2S2
SMILES:   s1c2c(CCCCCC2)c(C(=O)N)c1NC(=O)\C=C\c1sccc1
InChI:   InChI=1/C18H20N2O2S2/c19-17(22)16-13-7-3-1-2-4-8-14(13)24-18(16)20-15(21)10-9-12-6-5-11-23-12/h5-6,9-11H,1-4,7-8H2,(H2,19,22)(H,20,21)/b10-9+

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Potential Energy
Epot(MMFF94)=106.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.502 g/mol  logS: -6.00374  SlogP: 4.21934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347161  Sterimol/B1: 3.2292  Sterimol/B2: 3.68549  Sterimol/B3: 3.79853
  Sterimol/B4: 5.98339  Sterimol/L: 18.2304 
 
 Surface and Volume Properties
  Accessible surface: 594.899  Positive charged surface: 335.199  Negative charged surface: 259.7  Volume: 326.125
  Hydrophobic surface: 465.073  Hydrophilic surface: 129.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.