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ASINEX-ZINC00615184

 MMsINC code: MMs00141150
Type: Neutral
Formula: C12H16ClNO4S
SMILES:   Clc1cc(S(=O)(=O)NCC2OCCC2)ccc1OC
InChI:   InChI=1/C12H16ClNO4S/c1-17-12-5-4-10(7-11(12)13)19(15,16)14-8-9-3-2-6-18-9/h4-5,7,9,14H,2-3,6,8H2,1H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=37.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.782 g/mol  logS: -2.70255  SlogP: 1.8059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080043  Sterimol/B1: 2.4543  Sterimol/B2: 3.4111  Sterimol/B3: 5.15253
  Sterimol/B4: 6.10186  Sterimol/L: 15.4964 
 
 Surface and Volume Properties
  Accessible surface: 518.221  Positive charged surface: 318.29  Negative charged surface: 199.931  Volume: 261.375
  Hydrophobic surface: 422.02  Hydrophilic surface: 96.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.