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ENAMINE-ZINC03282437

 MMsINC code: MMs01348704
Type: Neutral
Formula: C17H20Cl2N3O3S2+
SMILES:   Clc1c(NC(=O)C([NH+]2CCN(S(=O)(=O)c3sccc3)CC2)C)cccc1Cl
InChI:   InChI=1/C17H19Cl2N3O3S2/c1-12(17(23)20-14-5-2-4-13(18)16(14)19)21-7-9-22(10-8-21)27(24,25)15-6-3-11-26-15/h2-6,11-12H,7-10H2,1H3,(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)=86.1433 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: 0.222027  Sterimol/B1: 2.31497  Sterimol/B2: 3.61106  Sterimol/B3: 5.16581
  Sterimol/B4: 9.21242  Sterimol/L: 13.4645 
 
 Surface and Volume Properties
  Accessible surface: 574.049  Positive charged surface: 281.654  Negative charged surface: 292.394  Volume: 377.125
  Hydrophobic surface: 458.578  Hydrophilic surface: 115.471
 
 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


MMs01348705
ENAMINE-ZINC03282437