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PUBCHEM-ZINC06762862

 MMsINC code: MMs03856284
Type: Neutral
Formula: C13H12N2O3S2
SMILES:   S1\C(=C\c2ccc(SC)cc2)\C(=O)N=C1NCC(O)=O
InChI:   InChI=1/C13H12N2O3S2/c1-19-9-4-2-8(3-5-9)6-10-12(18)15-13(20-10)14-7-11(16)17/h2-6H,7H2,1H3,(H,16,17)(H,14,15,18)/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.382 g/mol  logS: -4.20267  SlogP: 2.053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230739  Sterimol/B1: 2.48467  Sterimol/B2: 3.12126  Sterimol/B3: 3.75073
  Sterimol/B4: 5.23182  Sterimol/L: 18.7439 
 
 Surface and Volume Properties
  Accessible surface: 525.683  Positive charged surface: 275.994  Negative charged surface: 249.689  Volume: 265
  Hydrophobic surface: 260.534  Hydrophilic surface: 265.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03856285
PUBCHEM-ZINC06762862