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PUBCHEM-ZINC03730703

 MMsINC code: MMs03060942
Type: Neutral
Formula: C16H18Cl2N2S
SMILES:   Clc1cc(Cl)ccc1C(N1CCNCC1)c1sccc1C
InChI:   InChI=1/C16H18Cl2N2S/c1-11-4-9-21-16(11)15(20-7-5-19-6-8-20)13-3-2-12(17)10-14(13)18/h2-4,9-10,15,19H,5-8H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.306 g/mol  logS: -4.37573  SlogP: 4.45342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293598  Sterimol/B1: 2.21364  Sterimol/B2: 5.39828  Sterimol/B3: 6.27787
  Sterimol/B4: 6.697  Sterimol/L: 12.996 
 
 Surface and Volume Properties
  Accessible surface: 523.496  Positive charged surface: 277.905  Negative charged surface: 245.592  Volume: 305.625
  Hydrophobic surface: 490.973  Hydrophilic surface: 32.523
 
 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


MMs03060943
PUBCHEM-ZINC03730703