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CHEMBRIDGE-ZINC02855606

 MMsINC code: MMs00727525
Type: Neutral
Formula: C20H21N5O3S2
SMILES:   s1c(cc(C(OCC)=O)c1NC(=S)Nc1cnn(CC)c1C(=O)N)-c1ccccc1
InChI:   InChI=1/C20H21N5O3S2/c1-3-25-16(17(21)26)14(11-22-25)23-20(29)24-18-13(19(27)28-4-2)10-15(30-18)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3,(H2,21,26)(H2,23,24,29)

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Potential Energy
Epot(MMFF94)=157.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.552 g/mol  logS: -6.60012  SlogP: 3.9824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253576  Sterimol/B1: 2.59643  Sterimol/B2: 4.71756  Sterimol/B3: 5.54166
  Sterimol/B4: 9.11765  Sterimol/L: 18.5052 
 
 Surface and Volume Properties
  Accessible surface: 723.972  Positive charged surface: 442.983  Negative charged surface: 280.99  Volume: 393
  Hydrophobic surface: 469.034  Hydrophilic surface: 254.938
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.