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ENAMINE-ZINC03339140

 MMsINC code: MMs01381985
Type: Neutral
Formula: C20H20ClN2S+
SMILES:   Clc1ccc(cc1)-c1scc(n1)C[NH2+]C1CCCc2c1cccc2
InChI:   InChI=1/C20H19ClN2S/c21-16-10-8-15(9-11-16)20-23-17(13-24-20)12-22-19-7-3-5-14-4-1-2-6-18(14)19/h1-2,4,6,8-11,13,19,22H,3,5,7,12H2/p+1/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=48.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.913 g/mol  logS: -6.21225  SlogP: 4.96637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287082  Sterimol/B1: 2.54433  Sterimol/B2: 2.94348  Sterimol/B3: 3.24229
  Sterimol/B4: 9.55712  Sterimol/L: 16.2904 
 
 Surface and Volume Properties
  Accessible surface: 610.706  Positive charged surface: 331.203  Negative charged surface: 279.502  Volume: 344
  Hydrophobic surface: 583.215  Hydrophilic surface: 27.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs01381986
ENAMINE-ZINC03339140