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CHEMDIV-ZINC06748861

 MMsINC code: MMs01011241
Type: Neutral
Formula: C23H19N3OS2
SMILES:   s1cccc1CNC(=O)c1cc2Sc3nc(cn3-c2cc1)-c1ccc(cc1C)C
InChI:   InChI=1/C23H19N3OS2/c1-14-5-7-18(15(2)10-14)19-13-26-20-8-6-16(11-21(20)29-23(26)25-19)22(27)24-12-17-4-3-9-28-17/h3-11,13H,12H2,1-2H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=92.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.557 g/mol  logS: -7.97648  SlogP: 5.87864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212428  Sterimol/B1: 2.7557  Sterimol/B2: 3.13478  Sterimol/B3: 4.11343
  Sterimol/B4: 7.54167  Sterimol/L: 21.4133 
 
 Surface and Volume Properties
  Accessible surface: 699.001  Positive charged surface: 344.71  Negative charged surface: 354.29  Volume: 389.875
  Hydrophobic surface: 616.527  Hydrophilic surface: 82.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.