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IFLAB-ZINC05146022

 MMsINC code: MMs02072073
Type: Neutral
Formula: C20H21ClN2O4S
SMILES:   Clc1ccccc1C(=O)Nc1sc2CC(CCc2c1C(=O)NC(OCC)=O)C
InChI:   InChI=1/C20H21ClN2O4S/c1-3-27-20(26)23-18(25)16-13-9-8-11(2)10-15(13)28-19(16)22-17(24)12-6-4-5-7-14(12)21/h4-7,11H,3,8-10H2,1-2H3,(H,22,24)(H,23,25,26)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=74.0315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.917 g/mol  logS: -6.59567  SlogP: 4.66484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441295  Sterimol/B1: 2.15567  Sterimol/B2: 2.40007  Sterimol/B3: 4.89873
  Sterimol/B4: 13.4812  Sterimol/L: 17.2892 
 
 Surface and Volume Properties
  Accessible surface: 687.146  Positive charged surface: 405.813  Negative charged surface: 281.333  Volume: 372.5
  Hydrophobic surface: 541.202  Hydrophilic surface: 145.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.