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ASINEX-ZINC00850891

 MMsINC code: MMs00192459
Type: Neutral
Formula: C19H24N4O5S
SMILES:   S(CC(O)C)c1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1ccccc1C
InChI:   InChI=1/C19H24N4O5S/c1-11-6-4-5-7-14(11)28-9-13(25)8-23-15-16(20-19(23)29-10-12(2)24)22(3)18(27)21-17(15)26/h4-7,12-13,24-25H,8-10H2,1-3H3,(H,21,26,27)/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.49 g/mol  logS: -4.34478  SlogP: 1.67032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827289  Sterimol/B1: 2.09576  Sterimol/B2: 6.42867  Sterimol/B3: 6.61345
  Sterimol/B4: 7.27697  Sterimol/L: 17.4526 
 
 Surface and Volume Properties
  Accessible surface: 695.258  Positive charged surface: 469.554  Negative charged surface: 225.704  Volume: 379.5
  Hydrophobic surface: 454.337  Hydrophilic surface: 240.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.