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CHEMBRIDGE-ZINC03900361

 MMsINC code: MMs00757094
Type: Neutral
Formula: C18H18N2O4S
SMILES:   S1C(C)C(=O)N(CC(O)c2ccc([N+](=O)[O-])cc2)C1c1ccccc1
InChI:   InChI=1/C18H18N2O4S/c1-12-17(22)19(18(25-12)14-5-3-2-4-6-14)11-16(21)13-7-9-15(10-8-13)20(23)24/h2-10,12,16,18,21H,11H2,1H3/t12-,16+,18-/m1/s1

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Potential Energy
Epot(MMFF94)=92.3351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.418 g/mol  logS: -5.12927  SlogP: 3.4819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111445  Sterimol/B1: 2.2053  Sterimol/B2: 3.58016  Sterimol/B3: 4.44861
  Sterimol/B4: 9.3438  Sterimol/L: 15.6515 
 
 Surface and Volume Properties
  Accessible surface: 571.956  Positive charged surface: 282.456  Negative charged surface: 289.5  Volume: 323.25
  Hydrophobic surface: 385.788  Hydrophilic surface: 186.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.