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CHEMBRIDGE-ZINC02815623

 MMsINC code: MMs00717938
Type: Neutral
Formula: C18H20N2O4S2
SMILES:   S1\C(=C/c2cc([N+](=O)[O-])c(O)cc2)\C(=O)N(CCC2CCCCC2)C1=S
InChI:   InChI=1/C18H20N2O4S2/c21-15-7-6-13(10-14(15)20(23)24)11-16-17(22)19(18(25)26-16)9-8-12-4-2-1-3-5-12/h6-7,10-12,21H,1-5,8-9H2/b16-11-

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Potential Energy
Epot(MMFF94)=92.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.5 g/mol  logS: -7.66927  SlogP: 4.472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347924  Sterimol/B1: 2.49476  Sterimol/B2: 3.21886  Sterimol/B3: 3.76512
  Sterimol/B4: 7.68924  Sterimol/L: 19.2123 
 
 Surface and Volume Properties
  Accessible surface: 619.708  Positive charged surface: 329.335  Negative charged surface: 290.372  Volume: 344.875
  Hydrophobic surface: 381.23  Hydrophilic surface: 238.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.