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IBS-ZINC06760190

MMsINC code: MMs01970652

Type: Ionized
Formula: C19H18N3O4S2-
SMILES:   s1c(nc(C)c1C(=O)NCc1ccc(S(=O)([O-])=[NH])cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C19H19N3O4S2/c1-12-17(27-19(22-12)14-5-7-15(26-2)8-6-14)18(23)21-11-13-3-9-16(10-4-13)28(20,24)25/h3-10H,11H2,1-2H3,(H3,20,21,23,24,25)/p-1

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Potential Energy
Epot(MMFF94)=51.0978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.502 g/mol  logS: -5.62189  SlogP: 3.29512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325224  Sterimol/B1: 1.969  Sterimol/B2: 3.56371  Sterimol/B3: 3.74841
  Sterimol/B4: 10.4751  Sterimol/L: 19.1782 
 
 Surface and Volume Properties
  Accessible surface: 695.162  Positive charged surface: 376.85  Negative charged surface: 318.312  Volume: 365.375
  Hydrophobic surface: 524.425  Hydrophilic surface: 170.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  Basic groups: 0
  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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MMs01970651
IBS-ZINC06760190