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ASINEX-ZINC03831242

 MMsINC code: MMs00290294
Type: Neutral
Formula: C19H19N3O5S
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)c1c(noc1C)-c1ccccc1
InChI:   InChI=1/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.443 g/mol  logS: -4.77306  SlogP: 1.89532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15285  Sterimol/B1: 2.18625  Sterimol/B2: 4.06684  Sterimol/B3: 4.57736
  Sterimol/B4: 10.3354  Sterimol/L: 13.8119 
 
 Surface and Volume Properties
  Accessible surface: 596.918  Positive charged surface: 270.02  Negative charged surface: 293.26  Volume: 351.875
  Hydrophobic surface: 368.161  Hydrophilic surface: 228.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00290295
ASINEX-ZINC03831242