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PUBCHEM-ZINC06225711

 MMsINC code: MMs03620738
Type: Neutral
Formula: C14H16ClNO5S2
SMILES:   Clc1ccc(SCC(OCC(=O)NC2CCS(=O)(=O)C2)=O)cc1
InChI:   InChI=1/C14H16ClNO5S2/c15-10-1-3-12(4-2-10)22-8-14(18)21-7-13(17)16-11-5-6-23(19,20)9-11/h1-4,11H,5-9H2,(H,16,17)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=55.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.869 g/mol  logS: -4.18309  SlogP: 1.2786  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0212267  Sterimol/B1: 2.92378  Sterimol/B2: 3.4459  Sterimol/B3: 3.62715
  Sterimol/B4: 5.35088  Sterimol/L: 20.6319 
 
 Surface and Volume Properties
  Accessible surface: 616.79  Positive charged surface: 304.117  Negative charged surface: 312.674  Volume: 309.125
  Hydrophobic surface: 417.415  Hydrophilic surface: 199.375
 
 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.