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ENAMINE-ZINC03430526

 MMsINC code: MMs01437246
Type: Neutral
Formula: C21H22N4O4S3
SMILES:   s1cccc1S(=O)(=O)N1CCC(CC1)C(=O)Nc1scc(n1)-c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C21H22N4O4S3/c1-14(26)22-17-6-4-15(5-7-17)18-13-31-21(23-18)24-20(27)16-8-10-25(11-9-16)32(28,29)19-3-2-12-30-19/h2-7,12-13,16H,8-11H2,1H3,(H,22,26)(H,23,24,27)

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Potential Energy
Epot(MMFF94)=76.9069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.629 g/mol  logS: -5.64474  SlogP: 3.8694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143789  Sterimol/B1: 2.95551  Sterimol/B2: 3.53289  Sterimol/B3: 4.403
  Sterimol/B4: 6.35685  Sterimol/L: 25.0984 
 
 Surface and Volume Properties
  Accessible surface: 750.336  Positive charged surface: 399.949  Negative charged surface: 350.387  Volume: 421.375
  Hydrophobic surface: 587.743  Hydrophilic surface: 162.593
 
 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.