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PUBCHEM-ZINC03729339

 MMsINC code: MMs03060314
Type: Neutral
Formula: C16H16ClF3N2S
SMILES:   Clc1sc(cc1)C(N1CCNCC1)c1ccccc1C(F)(F)F
InChI:   InChI=1/C16H16ClF3N2S/c17-14-6-5-13(23-14)15(22-9-7-21-8-10-22)11-3-1-2-4-12(11)16(18,19)20/h1-6,15,21H,7-10H2/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=95.1245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.831 g/mol  logS: -4.84878  SlogP: 4.8219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299509  Sterimol/B1: 2.60171  Sterimol/B2: 2.70238  Sterimol/B3: 6.17354
  Sterimol/B4: 9.17688  Sterimol/L: 11.7816 
 
 Surface and Volume Properties
  Accessible surface: 523.877  Positive charged surface: 268.925  Negative charged surface: 254.952  Volume: 300.875
  Hydrophobic surface: 419.264  Hydrophilic surface: 104.613
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03060315
PUBCHEM-ZINC03729339