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PUBCHEM-ZINC01344525

 MMsINC code: MMs02798155
Type: Neutral
Formula: C11H10N2O3S
SMILES:   s1ccc(C)c1C1NC(=O)NC2=C1C(OC2)=O
InChI:   InChI=1/C11H10N2O3S/c1-5-2-3-17-9(5)8-7-6(4-16-10(7)14)12-11(15)13-8/h2-3,8H,4H2,1H3,(H2,12,13,15)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.61763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.278 g/mol  logS: -2.62618  SlogP: 1.31682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226896  Sterimol/B1: 2.29433  Sterimol/B2: 3.50817  Sterimol/B3: 5.61309
  Sterimol/B4: 5.75272  Sterimol/L: 11.0813 
 
 Surface and Volume Properties
  Accessible surface: 412.237  Positive charged surface: 226.195  Negative charged surface: 186.043  Volume: 210.25
  Hydrophobic surface: 241.892  Hydrophilic surface: 170.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.