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NCID-ZINC01576430

 MMsINC code: MMs02234987
Type: Neutral
Formula: C13H17NO3S
SMILES:   S1(OC(=C(C)C(N(C)C)C1)c1ccccc1)(=O)=O
InChI:   InChI=1/C13H17NO3S/c1-10-12(14(2)3)9-18(15,16)17-13(10)11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.349 g/mol  logS: -2.23744  SlogP: 1.7078  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166911  Sterimol/B1: 2.20545  Sterimol/B2: 3.27561  Sterimol/B3: 4.19018
  Sterimol/B4: 7.22579  Sterimol/L: 13.0583 
 
 Surface and Volume Properties
  Accessible surface: 454.79  Positive charged surface: 283.998  Negative charged surface: 170.792  Volume: 244.125
  Hydrophobic surface: 368.923  Hydrophilic surface: 85.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02234988
NCID-ZINC01576430