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ENAMINE-ZINC02696377

 MMsINC code: MMs01285852
Type: Neutral
Formula: C21H23N3O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)COc2cc(ccc2C(C)C)C)cc1
InChI:   InChI=1/C21H23N3O4S2/c1-14(2)18-9-4-15(3)12-19(18)28-13-20(25)23-16-5-7-17(8-6-16)30(26,27)24-21-22-10-11-29-21/h4-12,14H,13H2,1-3H3,(H,22,24)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.564 g/mol  logS: -6.22973  SlogP: 4.39322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314996  Sterimol/B1: 1.99395  Sterimol/B2: 3.70874  Sterimol/B3: 3.84091
  Sterimol/B4: 8.9179  Sterimol/L: 19.6019 
 
 Surface and Volume Properties
  Accessible surface: 725.47  Positive charged surface: 427.617  Negative charged surface: 297.853  Volume: 397.125
  Hydrophobic surface: 522.572  Hydrophilic surface: 202.898
 
 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.