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COMGENEX-ZINC04805073

 MMsINC code: MMs01163128
Type: Ionized
Formula: C21H25Cl2N2OS+
SMILES:   Clc1cc(Cl)ccc1C1N(CCc2sccc12)C(=O)C[NH2+]C1CCCCC1
InChI:   InChI=1/C21H24Cl2N2OS/c22-14-6-7-16(18(23)12-14)21-17-9-11-27-19(17)8-10-25(21)20(26)13-24-15-4-2-1-3-5-15/h6-7,9,11-12,15,21,24H,1-5,8,10,13H2/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.416 g/mol  logS: -5.86573  SlogP: 4.52057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816132  Sterimol/B1: 2.56548  Sterimol/B2: 4.50659  Sterimol/B3: 6.54052
  Sterimol/B4: 7.80005  Sterimol/L: 17.2417 
 
 Surface and Volume Properties
  Accessible surface: 669.044  Positive charged surface: 379.449  Negative charged surface: 289.595  Volume: 393.375
  Hydrophobic surface: 629.675  Hydrophilic surface: 39.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs01163127
COMGENEX-ZINC04805073