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ASINEX-ZINC04201389

 MMsINC code: MMs00317562
Type: Neutral
Formula: C9H11NO3S
SMILES:   s1cccc1C(=O)NC(CC)C(O)=O
InChI:   InChI=1/C9H11NO3S/c1-2-6(9(12)13)10-8(11)7-4-3-5-14-7/h3-6H,2H2,1H3,(H,10,11)(H,12,13)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=27.2422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.257 g/mol  logS: -1.8625  SlogP: 1.3411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714055  Sterimol/B1: 2.21934  Sterimol/B2: 2.6655  Sterimol/B3: 3.40988
  Sterimol/B4: 6.3949  Sterimol/L: 12.4538 
 
 Surface and Volume Properties
  Accessible surface: 404.398  Positive charged surface: 208.778  Negative charged surface: 195.619  Volume: 189.5
  Hydrophobic surface: 266.367  Hydrophilic surface: 138.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00317563
ASINEX-ZINC04201389