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PUBCHEM-ZINC01786418

 MMsINC code: MMs02820800
Type: Neutral
Formula: C21H23N3O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CCCOc2cccc(C)c2C)cc1
InChI:   InChI=1/C21H23N3O4S2/c1-15-5-3-6-19(16(15)2)28-13-4-7-20(25)23-17-8-10-18(11-9-17)30(26,27)24-21-22-12-14-29-21/h3,5-6,8-12,14H,4,7,13H2,1-2H3,(H,22,24)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.564 g/mol  logS: -5.28298  SlogP: 4.35844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167749  Sterimol/B1: 3.38592  Sterimol/B2: 3.96744  Sterimol/B3: 4.29549
  Sterimol/B4: 5.69128  Sterimol/L: 22.9277 
 
 Surface and Volume Properties
  Accessible surface: 728.688  Positive charged surface: 435.291  Negative charged surface: 293.398  Volume: 398.25
  Hydrophobic surface: 569.484  Hydrophilic surface: 159.204
 
 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.