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PUBCHEM-ZINC03699407

 MMsINC code: MMs03047909
Type: Ionized
Formula: C20H22Cl2N2S+2
SMILES:   Clc1cc(ccc1Cl)C([NH+]1CCC[NH2+]CC1)c1sc2c(c1)cccc2
InChI:   InChI=1/C20H20Cl2N2S/c21-16-7-6-15(12-17(16)22)20(24-10-3-8-23-9-11-24)19-13-14-4-1-2-5-18(14)25-19/h1-2,4-7,12-13,20,23H,3,8-11H2/p+2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.382 g/mol  logS: -6.21493  SlogP: 3.245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178036  Sterimol/B1: 3.58675  Sterimol/B2: 4.50853  Sterimol/B3: 5.26647
  Sterimol/B4: 9.23556  Sterimol/L: 14.5747 
 
 Surface and Volume Properties
  Accessible surface: 622.73  Positive charged surface: 355.674  Negative charged surface: 261.247  Volume: 365.375
  Hydrophobic surface: 562.536  Hydrophilic surface: 60.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03047908
PUBCHEM-ZINC03699407