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ENAMINE-ZINC02654501

 MMsINC code: MMs01277800
Type: Neutral
Formula: C21H22N4O5S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2)cc1
InChI:   InChI=1/C21H22N4O5S3/c26-20(16-5-4-6-19(15-16)33(29,30)25-12-2-1-3-13-25)23-17-7-9-18(10-8-17)32(27,28)24-21-22-11-14-31-21/h4-11,14-15H,1-3,12-13H2,(H,22,24)(H,23,26)

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Potential Energy
Epot(MMFF94)=62.3448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.628 g/mol  logS: -5.15579  SlogP: 3.3708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333843  Sterimol/B1: 2.5093  Sterimol/B2: 3.76484  Sterimol/B3: 4.12071
  Sterimol/B4: 8.67484  Sterimol/L: 21.453 
 
 Surface and Volume Properties
  Accessible surface: 728.658  Positive charged surface: 410.4  Negative charged surface: 318.259  Volume: 419
  Hydrophobic surface: 526.697  Hydrophilic surface: 201.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.