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ENAMINE-ZINC05976971

 MMsINC code: MMs01649302
Type: Neutral
Formula: C13H15Cl2N3OS
SMILES:   Clc1cc(Cl)ccc1C1=NN=C(SC1)NCCCOC
InChI:   InChI=1/C13H15Cl2N3OS/c1-19-6-2-5-16-13-18-17-12(8-20-13)10-4-3-9(14)7-11(10)15/h3-4,7H,2,5-6,8H2,1H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=73.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.255 g/mol  logS: -5.17349  SlogP: 3.4264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139278  Sterimol/B1: 2.49085  Sterimol/B2: 3.27316  Sterimol/B3: 3.67577
  Sterimol/B4: 5.55138  Sterimol/L: 19.7882 
 
 Surface and Volume Properties
  Accessible surface: 562.778  Positive charged surface: 321.935  Negative charged surface: 240.843  Volume: 285.375
  Hydrophobic surface: 463.491  Hydrophilic surface: 99.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.