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PUBCHEM-ZINC03686238

 MMsINC code: MMs03041536
Type: Neutral
Formula: C20H21ClN2S
SMILES:   Clc1ccccc1C(N1CCCNCC1)c1c2c(sc1)cccc2
InChI:   InChI=1/C20H21ClN2S/c21-18-8-3-1-7-16(18)20(23-12-5-10-22-11-13-23)17-14-24-19-9-4-2-6-15(17)19/h1-4,6-9,14,20,22H,5,10-13H2/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=105.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.921 g/mol  logS: -5.3765  SlogP: 5.0349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.420162  Sterimol/B1: 2.55756  Sterimol/B2: 4.29175  Sterimol/B3: 6.62592
  Sterimol/B4: 7.9403  Sterimol/L: 11.9992 
 
 Surface and Volume Properties
  Accessible surface: 541.692  Positive charged surface: 321.707  Negative charged surface: 218.523  Volume: 336.625
  Hydrophobic surface: 516.071  Hydrophilic surface: 25.621
 
 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


MMs03041537
PUBCHEM-ZINC03686238