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CHEMDIV-ZINC06751461

 MMsINC code: MMs01014449
Type: Neutral
Formula: C11H11NO3S
SMILES:   S1N(C(CC)C(O)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C11H11NO3S/c1-2-8(11(14)15)12-10(13)7-5-3-4-6-9(7)16-12/h3-6,8H,2H2,1H3,(H,14,15)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.279 g/mol  logS: -3.232  SlogP: 2.0127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137886  Sterimol/B1: 1.969  Sterimol/B2: 2.82126  Sterimol/B3: 4.5096
  Sterimol/B4: 6.20969  Sterimol/L: 12.3453 
 
 Surface and Volume Properties
  Accessible surface: 417.46  Positive charged surface: 225.232  Negative charged surface: 192.228  Volume: 210
  Hydrophobic surface: 289.987  Hydrophilic surface: 127.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01014450
CHEMDIV-ZINC06751461