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ENAMINE-ZINC03355178

 MMsINC code: MMs01392263
Type: Neutral
Formula: C17H20Cl2N3O3S2+
SMILES:   Clc1ccc(cc1)CNC(=O)C[NH+]1CCN(S(=O)(=O)c2sc(Cl)cc2)CC1
InChI:   InChI=1/C17H19Cl2N3O3S2/c18-14-3-1-13(2-4-14)11-20-16(23)12-21-7-9-22(10-8-21)27(24,25)17-6-5-15(19)26-17/h1-6H,7-12H2,(H,20,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.403 g/mol  logS: -5.0061  SlogP: 1.5269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436654  Sterimol/B1: 3.17425  Sterimol/B2: 4.23575  Sterimol/B3: 4.45256
  Sterimol/B4: 6.30549  Sterimol/L: 20.4327 
 
 Surface and Volume Properties
  Accessible surface: 701.398  Positive charged surface: 350.402  Negative charged surface: 350.997  Volume: 379.875
  Hydrophobic surface: 572.867  Hydrophilic surface: 128.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01392264
ENAMINE-ZINC03355178