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IFLAB-ZINC01792361

 MMsINC code: MMs01986558
Type: Neutral
Formula: C18H20N4O2S
SMILES:   s1c(C)c(nc1NC(=O)C(NC(=O)C)Cc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C18H20N4O2S/c1-10-11(2)25-18(20-10)22-17(24)16(21-12(3)23)8-13-9-19-15-7-5-4-6-14(13)15/h4-7,9,16,19H,8H2,1-3H3,(H,21,23)(H,20,22,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.45 g/mol  logS: -3.98432  SlogP: 2.92711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267975  Sterimol/B1: 2.56079  Sterimol/B2: 3.59137  Sterimol/B3: 3.65894
  Sterimol/B4: 6.66844  Sterimol/L: 17.8411 
 
 Surface and Volume Properties
  Accessible surface: 600.726  Positive charged surface: 358.12  Negative charged surface: 238.469  Volume: 332.375
  Hydrophobic surface: 470.074  Hydrophilic surface: 130.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.