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ENAMINE-ZINC02640753

 MMsINC code: MMs01268887
Type: Neutral
Formula: C15H20ClNO4S
SMILES:   Clc1ccc(SCCC(OCC(=O)NC(COC)C)=O)cc1
InChI:   InChI=1/C15H20ClNO4S/c1-11(9-20-2)17-14(18)10-21-15(19)7-8-22-13-5-3-12(16)4-6-13/h3-6,11H,7-10H2,1-2H3,(H,17,18)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=48.1228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.847 g/mol  logS: -4.07308  SlogP: 2.5165  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0151246  Sterimol/B1: 2.21459  Sterimol/B2: 2.34108  Sterimol/B3: 4.22732
  Sterimol/B4: 5.83976  Sterimol/L: 21.634 
 
 Surface and Volume Properties
  Accessible surface: 645.96  Positive charged surface: 397.647  Negative charged surface: 248.313  Volume: 317
  Hydrophobic surface: 503.903  Hydrophilic surface: 142.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.