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ASINEX-ZINC01800982

 MMsINC code: MMs00257866
Type: Neutral
Formula: C20H19N3O5S
SMILES:   S(C1CC(=O)N(C1=O)c1ccc(N2CCOCC2)cc1)c1ncccc1C(O)=O
InChI:   InChI=1/C20H19N3O5S/c24-17-12-16(29-18-15(20(26)27)2-1-7-21-18)19(25)23(17)14-5-3-13(4-6-14)22-8-10-28-11-9-22/h1-7,16H,8-12H2,(H,26,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.454 g/mol  logS: -3.9562  SlogP: 2.0406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978683  Sterimol/B1: 2.47661  Sterimol/B2: 3.13684  Sterimol/B3: 5.64739
  Sterimol/B4: 8.53873  Sterimol/L: 17.3261 
 
 Surface and Volume Properties
  Accessible surface: 635.876  Positive charged surface: 426.866  Negative charged surface: 209.01  Volume: 362
  Hydrophobic surface: 440.83  Hydrophilic surface: 195.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00257867
ASINEX-ZINC01800982