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ASINEX-ZINC04852352

 MMsINC code: MMs00382499
Type: Neutral
Formula: C18H20N4O5S
SMILES:   S(CCOc1ccc(cc1)C(O)=O)c1nc2N(C)C(=O)NC(=O)c2n1C(C)C
InChI:   InChI=1/C18H20N4O5S/c1-10(2)22-13-14(21(3)17(26)20-15(13)23)19-18(22)28-9-8-27-12-6-4-11(5-7-12)16(24)25/h4-7,10H,8-9H2,1-3H3,(H,24,25)(H,20,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.8599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.447 g/mol  logS: -4.886  SlogP: 2.7284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205458  Sterimol/B1: 2.37302  Sterimol/B2: 2.5634  Sterimol/B3: 4.87616
  Sterimol/B4: 9.01518  Sterimol/L: 19.7626 
 
 Surface and Volume Properties
  Accessible surface: 660.58  Positive charged surface: 428.691  Negative charged surface: 231.889  Volume: 357.5
  Hydrophobic surface: 364.888  Hydrophilic surface: 295.692
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00382500
ASINEX-ZINC04852352