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ENAMINE-ZINC03347299

 MMsINC code: MMs01387179
Type: Neutral
Formula: C17H20Cl2N3O3S2+
SMILES:   Clc1ccc(Cl)cc1NC(=O)C([NH+]1CCN(S(=O)(=O)c2sccc2)CC1)C
InChI:   InChI=1/C17H19Cl2N3O3S2/c1-12(17(23)20-15-11-13(18)4-5-14(15)19)21-6-8-22(9-7-21)27(24,25)16-3-2-10-26-16/h2-5,10-12H,6-9H2,1H3,(H,20,23)/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.403 g/mol  logS: -5.07801  SlogP: 1.9713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409717  Sterimol/B1: 2.55646  Sterimol/B2: 2.89946  Sterimol/B3: 4.19845
  Sterimol/B4: 7.73229  Sterimol/L: 19.9944 
 
 Surface and Volume Properties
  Accessible surface: 664.127  Positive charged surface: 306.692  Negative charged surface: 357.435  Volume: 378.125
  Hydrophobic surface: 555.563  Hydrophilic surface: 108.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01387180
ENAMINE-ZINC03347299