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PUBCHEM-ZINC03699406

 MMsINC code: MMs03047906
Type: Neutral
Formula: C20H20Cl2N2S
SMILES:   Clc1cc(ccc1Cl)C(N1CCCNCC1)c1sc2c(c1)cccc2
InChI:   InChI=1/C20H20Cl2N2S/c21-16-7-6-15(12-17(16)22)20(24-10-3-8-23-9-11-24)19-13-14-4-1-2-5-18(14)25-19/h1-2,4-7,12-13,20,23H,3,8-11H2/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=95.7716 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: 0.182331  Sterimol/B1: 3.34302  Sterimol/B2: 5.41001  Sterimol/B3: 5.5779
  Sterimol/B4: 7.97846  Sterimol/L: 14.3523 
 
 Surface and Volume Properties
  Accessible surface: 608.272  Positive charged surface: 327.194  Negative charged surface: 276.069  Volume: 355.5
  Hydrophobic surface: 586.718  Hydrophilic surface: 21.554
 
 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


MMs03047907
PUBCHEM-ZINC03699406