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ASINEX-ZINC00249254

 MMsINC code: MMs00099173
Type: Neutral
Formula: C11H10N2O3S
SMILES:   S=C1NC(=O)C(N1c1ccccc1)CC(O)=O
InChI:   InChI=1/C11H10N2O3S/c14-9(15)6-8-10(16)12-11(17)13(8)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,14,15)(H,12,16,17)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.278 g/mol  logS: -3.20801  SlogP: 0.751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220086  Sterimol/B1: 3.53866  Sterimol/B2: 3.64783  Sterimol/B3: 4.9657
  Sterimol/B4: 5.51985  Sterimol/L: 11.8506 
 
 Surface and Volume Properties
  Accessible surface: 420.847  Positive charged surface: 221.16  Negative charged surface: 199.686  Volume: 215.375
  Hydrophobic surface: 204.65  Hydrophilic surface: 216.197
 
 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


MMs00099174
ASINEX-ZINC00249254