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NIH-ZINC00310789

 MMsINC code: MMs02521237
Type: Neutral
Formula: C15H16ClNO4S
SMILES:   Clc1cc(S(=O)(=O)Nc2ccc(OCC)cc2)c(OC)cc1
InChI:   InChI=1/C15H16ClNO4S/c1-3-21-13-7-5-12(6-8-13)17-22(18,19)15-10-11(16)4-9-14(15)20-2/h4-10,17H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=52.2075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.815 g/mol  logS: -4.20898  SlogP: 3.5481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168511  Sterimol/B1: 2.8114  Sterimol/B2: 4.61064  Sterimol/B3: 5.87036
  Sterimol/B4: 5.90639  Sterimol/L: 14.9381 
 
 Surface and Volume Properties
  Accessible surface: 558.951  Positive charged surface: 318.159  Negative charged surface: 240.793  Volume: 294.375
  Hydrophobic surface: 449.265  Hydrophilic surface: 109.686
 
 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.