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ENAMINE-ZINC02656688

 MMsINC code: MMs01279449
Type: Neutral
Formula: C21H22N4O4S2
SMILES:   s1cc(nc1NC(=O)CN(S(=O)(=O)c1ccc(NC(=O)C)cc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C21H22N4O4S2/c1-14-4-6-16(7-5-14)19-13-30-21(23-19)24-20(27)12-25(3)31(28,29)18-10-8-17(9-11-18)22-15(2)26/h4-11,13H,12H2,1-3H3,(H,22,26)(H,23,24,27)

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Potential Energy
Epot(MMFF94)=88.1212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.563 g/mol  logS: -5.84479  SlogP: 3.33612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422189  Sterimol/B1: 3.72214  Sterimol/B2: 3.98984  Sterimol/B3: 6.30633
  Sterimol/B4: 7.23796  Sterimol/L: 18.6703 
 
 Surface and Volume Properties
  Accessible surface: 717.144  Positive charged surface: 422.505  Negative charged surface: 294.639  Volume: 406.25
  Hydrophobic surface: 554.157  Hydrophilic surface: 162.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.