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PUBCHEM-ZINC03662256

 MMsINC code: MMs03036198
Type: Neutral
Formula: C19H26ClN3OS
SMILES:   Clc1ccc(NC(=S)N(Cc2occc2)CCCN(CC)CC)cc1
InChI:   InChI=1/C19H26ClN3OS/c1-3-22(4-2)12-6-13-23(15-18-7-5-14-24-18)19(25)21-17-10-8-16(20)9-11-17/h5,7-11,14H,3-4,6,12-13,15H2,1-2H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=96.4567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.956 g/mol  logS: -5.78362  SlogP: 5.1303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13019  Sterimol/B1: 2.14765  Sterimol/B2: 5.36598  Sterimol/B3: 6.53583
  Sterimol/B4: 8.9097  Sterimol/L: 15.8762 
 
 Surface and Volume Properties
  Accessible surface: 666.828  Positive charged surface: 376.773  Negative charged surface: 290.055  Volume: 372.5
  Hydrophobic surface: 565.16  Hydrophilic surface: 101.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03036199
PUBCHEM-ZINC03662256