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PUBCHEM-ZINC01061752

MMsINC code: MMs02762669

Type: Neutral
Formula: C21H20N2O3S
SMILES:   S1(=O)(=O)N(c2c3c(ccc2)cccc13)C(C(=O)Nc1cccc(C)c1C)C
InChI:   InChI=1/C21H20N2O3S/c1-13-7-4-10-17(14(13)2)22-21(24)15(3)23-18-11-5-8-16-9-6-12-19(20(16)18)27(23,25)26/h4-12,15H,1-3H3,(H,22,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=125.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.468 g/mol  logS: -6.31271  SlogP: 3.99254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798931  Sterimol/B1: 3.2982  Sterimol/B2: 4.53251  Sterimol/B3: 4.74507
  Sterimol/B4: 5.48106  Sterimol/L: 17.1887 
 
 Surface and Volume Properties
  Accessible surface: 602.85  Positive charged surface: 308.999  Negative charged surface: 283.698  Volume: 349.25
  Hydrophobic surface: 497.303  Hydrophilic surface: 105.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.