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PUBCHEM-ZINC00653897

 MMsINC code: MMs02721033
Type: Neutral
Formula: C21H22N4OS2
SMILES:   s1c(C)c(nc1NC(=S)NC(=O)c1cccnc1)-c1ccc(cc1)CC(C)C
InChI:   InChI=1/C21H22N4OS2/c1-13(2)11-15-6-8-16(9-7-15)18-14(3)28-21(23-18)25-20(27)24-19(26)17-5-4-10-22-12-17/h4-10,12-13H,11H2,1-3H3,(H2,23,24,25,26,27)

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Potential Energy
Epot(MMFF94)=136.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.566 g/mol  logS: -7.75974  SlogP: 4.83879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268357  Sterimol/B1: 2.49273  Sterimol/B2: 3.5735  Sterimol/B3: 3.75621
  Sterimol/B4: 9.79588  Sterimol/L: 20.4711 
 
 Surface and Volume Properties
  Accessible surface: 685.064  Positive charged surface: 421.918  Negative charged surface: 263.146  Volume: 386.375
  Hydrophobic surface: 509.174  Hydrophilic surface: 175.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.