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ENAMINE-ZINC03277124

 MMsINC code: MMs01345830
Type: Neutral
Formula: C24H20N6OS2
SMILES:   s1c(c(nc1NC(=O)CSc1ncnc2n[nH]cc12)-c1ccc(cc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C24H20N6OS2/c1-14-3-7-16(8-4-14)20-21(17-9-5-15(2)6-10-17)33-24(29-20)28-19(31)12-32-23-18-11-27-30-22(18)25-13-26-23/h3-11,13H,12H2,1-2H3,(H,28,29,31)(H,25,26,27,30)

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Potential Energy
Epot(MMFF94)=105.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.597 g/mol  logS: -9.87362  SlogP: 5.49104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171846  Sterimol/B1: 2.08277  Sterimol/B2: 2.79061  Sterimol/B3: 3.43603
  Sterimol/B4: 9.77538  Sterimol/L: 21.8589 
 
 Surface and Volume Properties
  Accessible surface: 767.309  Positive charged surface: 449.208  Negative charged surface: 312.762  Volume: 429.625
  Hydrophobic surface: 509.316  Hydrophilic surface: 257.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.