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KEYORGANICS-ZINC04003069

 MMsINC code: MMs02115728
Type: Ionized
Formula: C18H18Cl2N3S+
SMILES:   ClC=1C=Cc2n(C=1)c(C[NH+]1CCSCC1)c(n2)-c1ccc(Cl)cc1
InChI:   InChI=1/C18H17Cl2N3S/c19-14-3-1-13(2-4-14)18-16(12-22-7-9-24-10-8-22)23-11-15(20)5-6-17(23)21-18/h1-6,11H,7-10,12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.335 g/mol  logS: -5.71672  SlogP: 3.7745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215316  Sterimol/B1: 3.18103  Sterimol/B2: 4.81864  Sterimol/B3: 4.94599
  Sterimol/B4: 7.82396  Sterimol/L: 15.9319 
 
 Surface and Volume Properties
  Accessible surface: 600.819  Positive charged surface: 301.6  Negative charged surface: 299.219  Volume: 340.125
  Hydrophobic surface: 527.733  Hydrophilic surface: 73.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02115726
KEYORGANICS-ZINC04003069