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CHEMBRIDGE-ZINC00987349

 MMsINC code: MMs00649944
Type: Neutral
Formula: C16H16N2O4S
SMILES:   S1\C(=C/c2cc3OCOc3cc2)\C(=O)N(CN2CCCC2)C1=O
InChI:   InChI=1/C16H16N2O4S/c19-15-14(8-11-3-4-12-13(7-11)22-10-21-12)23-16(20)18(15)9-17-5-1-2-6-17/h3-4,7-8H,1-2,5-6,9-10H2/b14-8-

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Potential Energy
Epot(MMFF94)=53.7478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.38 g/mol  logS: -3.09554  SlogP: 2.5049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317204  Sterimol/B1: 2.49981  Sterimol/B2: 3.33698  Sterimol/B3: 3.40743
  Sterimol/B4: 6.6665  Sterimol/L: 17.3462 
 
 Surface and Volume Properties
  Accessible surface: 548.704  Positive charged surface: 353.43  Negative charged surface: 195.274  Volume: 291.875
  Hydrophobic surface: 385.483  Hydrophilic surface: 163.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.