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IBS-ZINC00171188

 MMsINC code: MMs01731073
Type: Neutral
Formula: C11H10N2O3S
SMILES:   S=C1NC(CC(O)=O)C(=O)N1c1ccccc1
InChI:   InChI=1/C11H10N2O3S/c14-9(15)6-8-10(16)13(11(17)12-8)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,17)(H,14,15)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.278 g/mol  logS: -2.97107  SlogP: 0.751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897296  Sterimol/B1: 2.85849  Sterimol/B2: 3.68444  Sterimol/B3: 3.71754
  Sterimol/B4: 5.15812  Sterimol/L: 14.3874 
 
 Surface and Volume Properties
  Accessible surface: 442.648  Positive charged surface: 223.944  Negative charged surface: 218.704  Volume: 215.5
  Hydrophobic surface: 227.401  Hydrophilic surface: 215.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01731074
IBS-ZINC00171188