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ENAMINE-ZINC02631322

 MMsINC code: MMs01262464
Type: Ionized
Formula: C22H26ClN2O2S+
SMILES:   Clc1ccc(cc1)COCC(O)C[NH+]1CCC(CC1)c1sc2c(n1)cccc2
InChI:   InChI=1/C22H25ClN2O2S/c23-18-7-5-16(6-8-18)14-27-15-19(26)13-25-11-9-17(10-12-25)22-24-20-3-1-2-4-21(20)28-22/h1-8,17,19,26H,9-15H2/p+1/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=61.2236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.981 g/mol  logS: -4.67957  SlogP: 3.5561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384786  Sterimol/B1: 3.52628  Sterimol/B2: 3.70512  Sterimol/B3: 4.56543
  Sterimol/B4: 5.98347  Sterimol/L: 22.8261 
 
 Surface and Volume Properties
  Accessible surface: 724.424  Positive charged surface: 446.679  Negative charged surface: 277.745  Volume: 397.625
  Hydrophobic surface: 647.008  Hydrophilic surface: 77.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01262463
ENAMINE-ZINC02631322