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PUBCHEM-ZINC03699036

 MMsINC code: MMs03047836
Type: Neutral
Formula: C20H20Cl2N2S
SMILES:   Clc1c(cccc1Cl)C(N1CCCNCC1)c1sc2c(c1)cccc2
InChI:   InChI=1/C20H20Cl2N2S/c21-16-7-3-6-15(19(16)22)20(24-11-4-9-23-10-12-24)18-13-14-5-1-2-8-17(14)25-18/h1-3,5-8,13,20,23H,4,9-12H2/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=105.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.366 g/mol  logS: -6.26371  SlogP: 5.6883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160543  Sterimol/B1: 4.22184  Sterimol/B2: 4.24823  Sterimol/B3: 4.92778
  Sterimol/B4: 8.22805  Sterimol/L: 14.3634 
 
 Surface and Volume Properties
  Accessible surface: 591.107  Positive charged surface: 329.265  Negative charged surface: 256.833  Volume: 352.875
  Hydrophobic surface: 562.679  Hydrophilic surface: 28.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03047837
PUBCHEM-ZINC03699036