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ENAMINE-ZINC03218120

 MMsINC code: MMs01311583
Type: Neutral
Formula: C21H18N4OS2
SMILES:   s1cc(nc1NC(=O)CSc1[nH]cc(n1)-c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C21H18N4OS2/c1-14-7-9-16(10-8-14)18-12-27-21(24-18)25-19(26)13-28-20-22-11-17(23-20)15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,22,23)(H,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.534 g/mol  logS: -8.34432  SlogP: 5.23942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00179922  Sterimol/B1: 2.37712  Sterimol/B2: 2.51229  Sterimol/B3: 3.46116
  Sterimol/B4: 7.27507  Sterimol/L: 22.5269 
 
 Surface and Volume Properties
  Accessible surface: 706.018  Positive charged surface: 374.58  Negative charged surface: 331.437  Volume: 373.625
  Hydrophobic surface: 535.33  Hydrophilic surface: 170.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.