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PUBCHEM-ZINC03726416

 MMsINC code: MMs03058482
Type: Neutral
Formula: C15H16ClFN2S
SMILES:   Clc1sc(cc1)C(N1CCNCC1)c1ccc(F)cc1
InChI:   InChI=1/C15H16ClFN2S/c16-14-6-5-13(20-14)15(19-9-7-18-8-10-19)11-1-3-12(17)4-2-11/h1-6,15,18H,7-10H2/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.824 g/mol  logS: -4.08721  SlogP: 3.6307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235359  Sterimol/B1: 2.51359  Sterimol/B2: 3.98907  Sterimol/B3: 5.41232
  Sterimol/B4: 8.1054  Sterimol/L: 12.0074 
 
 Surface and Volume Properties
  Accessible surface: 509.653  Positive charged surface: 287.121  Negative charged surface: 222.532  Volume: 278.5
  Hydrophobic surface: 477.771  Hydrophilic surface: 31.882
 
 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


MMs03058483
PUBCHEM-ZINC03726416