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CHEMDIV-ZINC02721151

 MMsINC code: MMs00886158
Type: Neutral
Formula: C25H25N3O3S2
SMILES:   S(CCNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1c2c([nH]c1-c1ccccc1)ccc
c2
InChI:   InChI=1/C25H25N3O3S2/c1-28(2)33(30,31)20-14-12-19(13-15-20)25(29)26-16-17-32-24-21-10-6-7-11-22(21)27-23(24)18-8-4-3-5-9-18/h3-15,27H,16-17H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.625 g/mol  logS: -6.94539  SlogP: 4.6073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740381  Sterimol/B1: 2.82483  Sterimol/B2: 4.96635  Sterimol/B3: 6.26548
  Sterimol/B4: 8.75986  Sterimol/L: 19.5849 
 
 Surface and Volume Properties
  Accessible surface: 788.889  Positive charged surface: 472.665  Negative charged surface: 312.162  Volume: 446
  Hydrophobic surface: 647.155  Hydrophilic surface: 141.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.