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CHEMDIV-ZINC00187624

 MMsINC code: MMs00836909
Type: Neutral
Formula: C10H13NO3S
SMILES:   s1cccc1C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C10H13NO3S/c1-6(2)8(10(13)14)11-9(12)7-4-3-5-15-7/h3-6,8H,1-2H3,(H,11,12)(H,13,14)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.284 g/mol  logS: -2.06427  SlogP: 1.5871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139583  Sterimol/B1: 2.13751  Sterimol/B2: 4.02644  Sterimol/B3: 4.62609
  Sterimol/B4: 4.87741  Sterimol/L: 12.4157 
 
 Surface and Volume Properties
  Accessible surface: 419.033  Positive charged surface: 217.656  Negative charged surface: 201.376  Volume: 207.125
  Hydrophobic surface: 272.623  Hydrophilic surface: 146.41
 
 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


MMs00836910
CHEMDIV-ZINC00187624