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OTAVA-ZINC05372833

 MMsINC code: MMs02593486
Type: Neutral
Formula: C15H11N3O3S
SMILES:   S1\C(=C/c2[nH]ccc2)\C(=O)N=C1Nc1ccccc1C(O)=O
InChI:   InChI=1/C15H11N3O3S/c19-13-12(8-9-4-3-7-16-9)22-15(18-13)17-11-6-2-1-5-10(11)14(20)21/h1-8,16H,(H,20,21)(H,17,18,19)/b12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.337 g/mol  logS: -3.57483  SlogP: 2.7953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00868001  Sterimol/B1: 2.67893  Sterimol/B2: 2.74786  Sterimol/B3: 2.82078
  Sterimol/B4: 6.55139  Sterimol/L: 16.6038 
 
 Surface and Volume Properties
  Accessible surface: 517.264  Positive charged surface: 256.647  Negative charged surface: 260.617  Volume: 269.625
  Hydrophobic surface: 293.411  Hydrophilic surface: 223.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02593487
OTAVA-ZINC05372833