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ENAMINE-ZINC03442105

 MMsINC code: MMs01444813
Type: Neutral
Formula: C20H20N4O2S2
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)CSc1ncnc2c1cccc2)C
InChI:   InChI=1/C20H20N4O2S2/c1-11-6-7-13-15(8-11)28-20(17(13)18(21)26)24-16(25)9-27-19-12-4-2-3-5-14(12)22-10-23-19/h2-5,10-11H,6-9H2,1H3,(H2,21,26)(H,24,25)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=77.1876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.538 g/mol  logS: -7.28467  SlogP: 3.64574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123881  Sterimol/B1: 2.76784  Sterimol/B2: 2.89116  Sterimol/B3: 3.24296
  Sterimol/B4: 7.95668  Sterimol/L: 20.7228 
 
 Surface and Volume Properties
  Accessible surface: 669.116  Positive charged surface: 429.657  Negative charged surface: 234.301  Volume: 369.75
  Hydrophobic surface: 427.581  Hydrophilic surface: 241.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.