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CHEMSTAR-ZINC01181317

 MMsINC code: MMs01077555
Type: Neutral
Formula: C21H20N2O3S2
SMILES:   S(C(C(=O)NCc1ccc(S(=O)(=O)N)cc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H20N2O3S2/c22-28(25,26)19-13-11-16(12-14-19)15-23-21(24)20(17-7-3-1-4-8-17)27-18-9-5-2-6-10-18/h1-14,20H,15H2,(H,23,24)(H2,22,25,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.534 g/mol  logS: -6.34126  SlogP: 3.8457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967326  Sterimol/B1: 2.50831  Sterimol/B2: 4.18522  Sterimol/B3: 4.65701
  Sterimol/B4: 7.55088  Sterimol/L: 19.4334 
 
 Surface and Volume Properties
  Accessible surface: 676.762  Positive charged surface: 351.433  Negative charged surface: 325.329  Volume: 373
  Hydrophobic surface: 478.94  Hydrophilic surface: 197.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01077556
CHEMSTAR-ZINC01181317