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ENAMINE-ZINC01793529

 MMsINC code: MMs01244387
Type: Ionized
Formula: C18H15N2O6S4-
SMILES:   S1\C(=C/c2oc(cc2)-c2ccc(S(=O)([O-])=[NH])cc2)\C(=O)N(C2CCS(=
O)(=O)C2)C1=S
InChI:   InChI=1/C18H15N2O6S4/c19-30(24,25)14-4-1-11(2-5-14)15-6-3-13(26-15)9-16-17(21)20(18(27)28-16)12-7-8-29(22,23)10-12/h1-6,9,12H,7-8,10H2,(H-,19,24,25)/q-1/b16-9-/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.59 g/mol  logS: -7.09748  SlogP: 2.3065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254027  Sterimol/B1: 3.58682  Sterimol/B2: 3.65129  Sterimol/B3: 4.78569
  Sterimol/B4: 6.67065  Sterimol/L: 19.8662 
 
 Surface and Volume Properties
  Accessible surface: 684.169  Positive charged surface: 266.472  Negative charged surface: 417.697  Volume: 381.625
  Hydrophobic surface: 377.932  Hydrophilic surface: 306.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01244386
ENAMINE-ZINC01793529