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NIH-ZINC03019960

 MMsINC code: MMs02525597
Type: Neutral
Formula: C14H21ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)NCCC(=O)NCCC(C)C)cc1
InChI:   InChI=1/C14H21ClN2O3S/c1-11(2)7-9-16-14(18)8-10-17-21(19,20)13-5-3-12(15)4-6-13/h3-6,11,17H,7-10H2,1-2H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=6.00357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.852 g/mol  logS: -3.57106  SlogP: 2.1707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411187  Sterimol/B1: 3.41902  Sterimol/B2: 3.92707  Sterimol/B3: 4.51765
  Sterimol/B4: 5.92088  Sterimol/L: 17.9152 
 
 Surface and Volume Properties
  Accessible surface: 597.146  Positive charged surface: 334.942  Negative charged surface: 262.204  Volume: 302.875
  Hydrophobic surface: 425.934  Hydrophilic surface: 171.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.