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PUBCHEM-ZINC03686602

MMsINC code: MMs03041603

Type: Ionized
Formula: C16H20Cl2N2S+2
SMILES:   Clc1ccc(cc1)C([NH+]1CCC[NH2+]CC1)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/p+2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.9049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.322 g/mol  logS: -4.67951  SlogP: 2.0918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203323  Sterimol/B1: 2.53561  Sterimol/B2: 4.36038  Sterimol/B3: 5.5003
  Sterimol/B4: 8.23471  Sterimol/L: 13.0765 
 
 Surface and Volume Properties
  Accessible surface: 553.86  Positive charged surface: 311.039  Negative charged surface: 242.821  Volume: 318.875
  Hydrophobic surface: 495.036  Hydrophilic surface: 58.824
 
 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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MMs03041602
PUBCHEM-ZINC03686602