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ASINEX-ZINC00678087

 MMsINC code: MMs00148448
Type: Neutral
Formula: C19H18N4O4S
SMILES:   Sc1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1cc2c(cc1)cccc2
InChI:   InChI=1/C19H18N4O4S/c1-22-16-15(17(25)21-18(22)26)23(19(28)20-16)9-13(24)10-27-14-7-6-11-4-2-3-5-12(11)8-14/h2-8,13,24H,9-10H2,1H3,(H,20,28)(H,21,25,26)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.443 g/mol  logS: -5.9341  SlogP: 2.3309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570268  Sterimol/B1: 3.31899  Sterimol/B2: 4.30187  Sterimol/B3: 4.87028
  Sterimol/B4: 6.09687  Sterimol/L: 20.0555 
 
 Surface and Volume Properties
  Accessible surface: 637.598  Positive charged surface: 373.764  Negative charged surface: 252.287  Volume: 351.875
  Hydrophobic surface: 414.691  Hydrophilic surface: 222.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.