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NCID-ZINC01727097

 MMsINC code: MMs02350726
Type: Neutral
Formula: C13H12N2O3S
SMILES:   s1cc(nc1CCNC(=O)c1ccccc1)C(O)=O
InChI:   InChI=1/C13H12N2O3S/c16-12(9-4-2-1-3-5-9)14-7-6-11-15-10(8-19-11)13(17)18/h1-5,8H,6-7H2,(H,14,16)(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.316 g/mol  logS: -2.18415  SlogP: 1.81377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05165  Sterimol/B1: 3.41319  Sterimol/B2: 3.48219  Sterimol/B3: 4.03285
  Sterimol/B4: 4.54497  Sterimol/L: 17.2352 
 
 Surface and Volume Properties
  Accessible surface: 506.665  Positive charged surface: 267.894  Negative charged surface: 238.771  Volume: 245.625
  Hydrophobic surface: 352.248  Hydrophilic surface: 154.417
 
 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


MMs02350727
NCID-ZINC01727097