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PUBCHEM-ZINC03686602

 MMsINC code: MMs03041602
Type: Neutral
Formula: C16H18Cl2N2S
SMILES:   Clc1ccc(cc1)C(N1CCCNCC1)c1sc(Cl)cc1
InChI:   InChI=1/C16H18Cl2N2S/c17-13-4-2-12(3-5-13)16(14-6-7-15(18)21-14)20-10-1-8-19-9-11-20/h2-7,16,19H,1,8-11H2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.306 g/mol  logS: -4.72829  SlogP: 4.5351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229336  Sterimol/B1: 2.50995  Sterimol/B2: 4.3747  Sterimol/B3: 5.39413
  Sterimol/B4: 8.20936  Sterimol/L: 12.5048 
 
 Surface and Volume Properties
  Accessible surface: 541.167  Positive charged surface: 292.476  Negative charged surface: 248.691  Volume: 307.5
  Hydrophobic surface: 512.386  Hydrophilic surface: 28.781
 
 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


MMs03041603
PUBCHEM-ZINC03686602