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CHEMBLOCK-ZINC03664529

 MMsINC code: MMs00539620
Type: Neutral
Formula: C21H23N3O2S2
SMILES:   s1c2cc(NC(=O)c3ccccc3C)ccc2nc1SCC(=O)NCCCC
InChI:   InChI=1/C21H23N3O2S2/c1-3-4-11-22-19(25)13-27-21-24-17-10-9-15(12-18(17)28-21)23-20(26)16-8-6-5-7-14(16)2/h5-10,12H,3-4,11,13H2,1-2H3,(H,22,25)(H,23,26)

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Potential Energy
Epot(MMFF94)=84.7621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.566 g/mol  logS: -7.35381  SlogP: 4.86542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00866226  Sterimol/B1: 2.47104  Sterimol/B2: 3.10402  Sterimol/B3: 3.68827
  Sterimol/B4: 5.82825  Sterimol/L: 25.3727 
 
 Surface and Volume Properties
  Accessible surface: 731.076  Positive charged surface: 439.969  Negative charged surface: 291.107  Volume: 388
  Hydrophobic surface: 573.758  Hydrophilic surface: 157.318
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.