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ASINEX-ZINC04852348

 MMsINC code: MMs00382496
Type: Neutral
Formula: C18H20N4O5S
SMILES:   S(CCOc1ccc(cc1)C(O)=O)c1nc2N(C)C(=O)NC(=O)c2n1CCC
InChI:   InChI=1/C18H20N4O5S/c1-3-8-22-13-14(21(2)17(26)20-15(13)23)19-18(22)28-10-9-27-12-6-4-11(5-7-12)16(24)25/h4-7H,3,8-10H2,1-2H3,(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)=6.42001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.447 g/mol  logS: -4.76056  SlogP: 2.7284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137413  Sterimol/B1: 1.98873  Sterimol/B2: 2.44587  Sterimol/B3: 3.17118
  Sterimol/B4: 10.5553  Sterimol/L: 19.6337 
 
 Surface and Volume Properties
  Accessible surface: 666.13  Positive charged surface: 438.24  Negative charged surface: 227.891  Volume: 357.25
  Hydrophobic surface: 387.462  Hydrophilic surface: 278.668
 
 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


MMs00382497
ASINEX-ZINC04852348