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ENAMINE-ZINC03342008

 MMsINC code: MMs01383664
Type: Neutral
Formula: C15H18N2O4S2
SMILES:   s1cccc1S(=O)(=O)N(CC(=O)NCC)c1ccccc1OC
InChI:   InChI=1/C15H18N2O4S2/c1-3-16-14(18)11-17(12-7-4-5-8-13(12)21-2)23(19,20)15-9-6-10-22-15/h4-10H,3,11H2,1-2H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=87.2825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.451 g/mol  logS: -3.63747  SlogP: 2.0881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330578  Sterimol/B1: 3.83809  Sterimol/B2: 4.58663  Sterimol/B3: 6.02276
  Sterimol/B4: 7.27321  Sterimol/L: 12.7847 
 
 Surface and Volume Properties
  Accessible surface: 541.236  Positive charged surface: 334.652  Negative charged surface: 206.584  Volume: 312.5
  Hydrophobic surface: 435.621  Hydrophilic surface: 105.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.