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PUBCHEM-ZINC06930709

 MMsINC code: MMs03905416
Type: Neutral
Formula: C14H17ClN2O3S
SMILES:   Clc1ccsc1C(=O)N1CCC(N2C(COC2=O)C)CC1
InChI:   InChI=1/C14H17ClN2O3S/c1-9-8-20-14(19)17(9)10-2-5-16(6-3-10)13(18)12-11(15)4-7-21-12/h4,7,9-10H,2-3,5-6,8H2,1H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=43.8261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.82 g/mol  logS: -3.13781  SlogP: 2.8468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10554  Sterimol/B1: 3.1444  Sterimol/B2: 3.60815  Sterimol/B3: 4.64441
  Sterimol/B4: 5.27424  Sterimol/L: 14.5118 
 
 Surface and Volume Properties
  Accessible surface: 517.949  Positive charged surface: 289.971  Negative charged surface: 227.978  Volume: 285.25
  Hydrophobic surface: 417.02  Hydrophilic surface: 100.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.