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ASINEX-ZINC02278575

 MMsINC code: MMs00267361
Type: Ionized
Formula: C17H14N3O5S2-
SMILES:   S1\C(=C\2/c3c(N(CC(=O)N)C/2=O)cccc3)\C(=O)N(CCCC(=O)[O-])C1=
S
InChI:   InChI=1/C17H15N3O5S2/c18-11(21)8-20-10-5-2-1-4-9(10)13(15(20)24)14-16(25)19(17(26)27-14)7-3-6-12(22)23/h1-2,4-5H,3,6-8H2,(H2,18,21)(H,22,23)/p-1/b14-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.447 g/mol  logS: -5.11102  SlogP: -0.38  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345566  Sterimol/B1: 2.42935  Sterimol/B2: 3.1633  Sterimol/B3: 4.05609
  Sterimol/B4: 9.54789  Sterimol/L: 18.3119 
 
 Surface and Volume Properties
  Accessible surface: 620.34  Positive charged surface: 306.908  Negative charged surface: 313.432  Volume: 337.625
  Hydrophobic surface: 256.843  Hydrophilic surface: 363.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs00267360
ASINEX-ZINC02278575