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MAYBRIDGE-ZINC01048368

 MMsINC code: MMs02157471
Type: Neutral
Formula: C20H21N3O2S
SMILES:   s1cc(c2c1ncnc2N1CCC(CC1)C(OCC)=O)-c1ccccc1
InChI:   InChI=1/C20H21N3O2S/c1-2-25-20(24)15-8-10-23(11-9-15)18-17-16(14-6-4-3-5-7-14)12-26-19(17)22-13-21-18/h3-7,12-13,15H,2,8-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -6.26196  SlogP: 4.1378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104872  Sterimol/B1: 2.53858  Sterimol/B2: 4.99066  Sterimol/B3: 5.40414
  Sterimol/B4: 6.27474  Sterimol/L: 16.905 
 
 Surface and Volume Properties
  Accessible surface: 582.902  Positive charged surface: 384.377  Negative charged surface: 194.701  Volume: 346.25
  Hydrophobic surface: 455.892  Hydrophilic surface: 127.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.