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ENAMINE-ZINC03201013

 MMsINC code: MMs01304347
Type: Neutral
Formula: C21H17N3O3S2
SMILES:   s1c2cc(S(=O)(=O)N)ccc2nc1NC(=O)c1ccc(cc1)Cc1ccccc1
InChI:   InChI=1/C21H17N3O3S2/c22-29(26,27)17-10-11-18-19(13-17)28-21(23-18)24-20(25)16-8-6-15(7-9-16)12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H2,22,26,27)(H,23,24,25)

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Potential Energy
Epot(MMFF94)=59.3657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.517 g/mol  logS: -6.98471  SlogP: 3.78677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390931  Sterimol/B1: 2.41612  Sterimol/B2: 3.64875  Sterimol/B3: 4.45702
  Sterimol/B4: 5.82913  Sterimol/L: 21.1791 
 
 Surface and Volume Properties
  Accessible surface: 678.755  Positive charged surface: 338.812  Negative charged surface: 339.943  Volume: 370.125
  Hydrophobic surface: 478.699  Hydrophilic surface: 200.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01304348
ENAMINE-ZINC03201013