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NCID-ZINC02028251

 MMsINC code: MMs02378327
Type: Neutral
Formula: C11H13NO3S
SMILES:   S1CCNC1(Cc1ccc(O)cc1)C(O)=O
InChI:   InChI=1/C11H13NO3S/c13-9-3-1-8(2-4-9)7-11(10(14)15)12-5-6-16-11/h1-4,12-13H,5-7H2,(H,14,15)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.295 g/mol  logS: -2.01742  SlogP: 1.05197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119297  Sterimol/B1: 2.6177  Sterimol/B2: 3.27322  Sterimol/B3: 3.5654
  Sterimol/B4: 5.939  Sterimol/L: 12.8091 
 
 Surface and Volume Properties
  Accessible surface: 419.207  Positive charged surface: 276.168  Negative charged surface: 143.039  Volume: 214.25
  Hydrophobic surface: 253.034  Hydrophilic surface: 166.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02378328
NCID-ZINC02028251