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ENAMINE-ZINC03488878

 MMsINC code: MMs01469994
Type: Neutral
Formula: C18H20ClN3O5S
SMILES:   Clc1ncccc1NC(=O)COC(=O)C(NS(=O)(=O)c1ccccc1)C(C)C
InChI:   InChI=1/C18H20ClN3O5S/c1-12(2)16(22-28(25,26)13-7-4-3-5-8-13)18(24)27-11-15(23)21-14-9-6-10-20-17(14)19/h3-10,12,16,22H,11H2,1-2H3,(H,21,23)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=87.4677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.893 g/mol  logS: -4.14562  SlogP: 2.2198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812756  Sterimol/B1: 3.09557  Sterimol/B2: 3.69736  Sterimol/B3: 4.18465
  Sterimol/B4: 9.46268  Sterimol/L: 17.2819 
 
 Surface and Volume Properties
  Accessible surface: 657.74  Positive charged surface: 358.929  Negative charged surface: 298.811  Volume: 366.375
  Hydrophobic surface: 479.174  Hydrophilic surface: 178.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.