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ENAMINE-ZINC05937086

 MMsINC code: MMs01646098
Type: Neutral
Formula: C18H22ClN3OS
SMILES:   Clc1cc(NC(=S)NCC(N2CCCC2)c2occc2)ccc1C
InChI:   InChI=1/C18H22ClN3OS/c1-13-6-7-14(11-15(13)19)21-18(24)20-12-16(17-5-4-10-23-17)22-8-2-3-9-22/h4-7,10-11,16H,2-3,8-9,12H2,1H3,(H2,20,21,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.913 g/mol  logS: -5.50933  SlogP: 4.46042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353975  Sterimol/B1: 3.23266  Sterimol/B2: 3.75713  Sterimol/B3: 4.64127
  Sterimol/B4: 6.0136  Sterimol/L: 17.0026 
 
 Surface and Volume Properties
  Accessible surface: 622.419  Positive charged surface: 352.496  Negative charged surface: 269.923  Volume: 342.25
  Hydrophobic surface: 541.105  Hydrophilic surface: 81.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01646099
ENAMINE-ZINC05937086