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PUBCHEM-ZINC06300179

 MMsINC code: MMs03664608
Type: Neutral
Formula: C21H22N6O3S2
SMILES:   s1c(C)c(nc1NC(=O)CSc1nc2N(C)C(=O)N(C)C(=O)c2n1Cc1ccccc1)C
InChI:   InChI=1/C21H22N6O3S2/c1-12-13(2)32-19(22-12)23-15(28)11-31-20-24-17-16(18(29)26(4)21(30)25(17)3)27(20)10-14-8-6-5-7-9-14/h5-9H,10-11H2,1-4H3,(H,22,23,28)

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Potential Energy
Epot(MMFF94)=30.1632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.578 g/mol  logS: -6.17395  SlogP: 3.64374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345634  Sterimol/B1: 2.91484  Sterimol/B2: 4.54657  Sterimol/B3: 5.3499
  Sterimol/B4: 7.59711  Sterimol/L: 20.0123 
 
 Surface and Volume Properties
  Accessible surface: 744.134  Positive charged surface: 487.132  Negative charged surface: 257.002  Volume: 418.5
  Hydrophobic surface: 574.483  Hydrophilic surface: 169.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.