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IBS-ZINC05084945

 MMsINC code: MMs01921556
Type: Neutral
Formula: C15H13N3O3S
SMILES:   S(\C(=C\c1ccc(OCC#C)cc1)\C(O)=O)c1[nH]nc(n1)C
InChI:   InChI=1/C15H13N3O3S/c1-3-8-21-12-6-4-11(5-7-12)9-13(14(19)20)22-15-16-10(2)17-18-15/h1,4-7,9H,8H2,2H3,(H,19,20)(H,16,17,18)/b13-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.353 g/mol  logS: -4.90295  SlogP: 2.34293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107804  Sterimol/B1: 2.75351  Sterimol/B2: 2.83833  Sterimol/B3: 5.10777
  Sterimol/B4: 6.85167  Sterimol/L: 17.1511 
 
 Surface and Volume Properties
  Accessible surface: 568.608  Positive charged surface: 299.374  Negative charged surface: 269.234  Volume: 287.125
  Hydrophobic surface: 367.032  Hydrophilic surface: 201.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01921557
IBS-ZINC05084945