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CHEMBRIDGE-ZINC01176487

 MMsINC code: MMs00680634
Type: Neutral
Formula: C21H18N4OS2
SMILES:   s1c(-c2nc(sc2)NCc2ccccc2)c(nc1NC(=O)c1ccccc1)C
InChI:   InChI=1/C21H18N4OS2/c1-14-18(28-21(23-14)25-19(26)16-10-6-3-7-11-16)17-13-27-20(24-17)22-12-15-8-4-2-5-9-15/h2-11,13H,12H2,1H3,(H,22,24)(H,23,25,26)

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Potential Energy
Epot(MMFF94)=72.4778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.534 g/mol  logS: -6.53934  SlogP: 5.70582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158819  Sterimol/B1: 2.73661  Sterimol/B2: 3.61639  Sterimol/B3: 3.61878
  Sterimol/B4: 6.51932  Sterimol/L: 22.9245 
 
 Surface and Volume Properties
  Accessible surface: 691.746  Positive charged surface: 371.147  Negative charged surface: 320.599  Volume: 375.25
  Hydrophobic surface: 590.596  Hydrophilic surface: 101.15
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.