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ENAMINE-ZINC03538529

 MMsINC code: MMs01497442
Type: Neutral
Formula: C20H18N4O2S
SMILES:   s1c2c(nc1N(C(=O)C1=NN(C)C(=O)c3c1cccc3)CC)c(ccc2)C
InChI:   InChI=1/C20H18N4O2S/c1-4-24(20-21-16-12(2)8-7-11-15(16)27-20)19(26)17-13-9-5-6-10-14(13)18(25)23(3)22-17/h5-11H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.456 g/mol  logS: -5.75043  SlogP: 3.44752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174549  Sterimol/B1: 2.06926  Sterimol/B2: 2.4473  Sterimol/B3: 3.44008
  Sterimol/B4: 9.00577  Sterimol/L: 16.5747 
 
 Surface and Volume Properties
  Accessible surface: 597.146  Positive charged surface: 363.859  Negative charged surface: 233.287  Volume: 345
  Hydrophobic surface: 501.232  Hydrophilic surface: 95.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.