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ENAMINE-ZINC02655535

MMsINC code: MMs01278583

Type: Ionized
Formula: C20H20N3O3S3-
SMILES:   S1C=C(N(CC(=O)NCCc2ccc(S(=O)([O-])=[NH])cc2)C1=S)c1ccc(cc1)C
InChI:   InChI=1/C20H21N3O3S3/c1-14-2-6-16(7-3-14)18-13-28-20(27)23(18)12-19(24)22-11-10-15-4-8-17(9-5-15)29(21,25)26/h2-9,13H,10-12H2,1H3,(H3,21,22,24,25,26)/p-1

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Potential Energy
Epot(MMFF94)=74.1002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.596 g/mol  logS: -6.56287  SlogP: 2.95759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682923  Sterimol/B1: 2.01454  Sterimol/B2: 3.75309  Sterimol/B3: 3.98185
  Sterimol/B4: 11.5519  Sterimol/L: 18.1864 
 
 Surface and Volume Properties
  Accessible surface: 711.525  Positive charged surface: 335.187  Negative charged surface: 376.338  Volume: 395.875
  Hydrophobic surface: 449.014  Hydrophilic surface: 262.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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MMs01278582
ENAMINE-ZINC02655535