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ENAMINE-ZINC03356253

 MMsINC code: MMs01392861
Type: Ionized
Formula: C17H18ClN2O3S2-
SMILES:   Clc1ccc(SC(C(=O)NCCc2ccc(S(=O)([O-])=[NH])cc2)C)cc1
InChI:   InChI=1/C17H19ClN2O3S2/c1-12(24-15-6-4-14(18)5-7-15)17(21)20-11-10-13-2-8-16(9-3-13)25(19,22)23/h2-9,12H,10-11H2,1H3,(H3,19,20,21,22,23)/p-1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.927 g/mol  logS: -5.72072  SlogP: 3.15107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787519  Sterimol/B1: 2.01065  Sterimol/B2: 3.3297  Sterimol/B3: 4.25127
  Sterimol/B4: 10.3964  Sterimol/L: 16.62 
 
 Surface and Volume Properties
  Accessible surface: 638.376  Positive charged surface: 288.667  Negative charged surface: 349.71  Volume: 347.75
  Hydrophobic surface: 455.459  Hydrophilic surface: 182.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 0
  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:


MMs01392860
ENAMINE-ZINC03356253