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NANOSIN-ZINC02473741

 MMsINC code: MMs02202247
Type: Neutral
Formula: C13H17NO3S
SMILES:   s1c2CCCC(=O)Nc2cc1CCCCC(O)=O
InChI:   InChI=1/C13H17NO3S/c15-12-6-3-5-11-10(14-12)8-9(18-11)4-1-2-7-13(16)17/h8H,1-7H2,(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=19.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.349 g/mol  logS: -2.13045  SlogP: 2.82024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055164  Sterimol/B1: 2.81829  Sterimol/B2: 3.49679  Sterimol/B3: 3.90406
  Sterimol/B4: 4.88181  Sterimol/L: 16.7563 
 
 Surface and Volume Properties
  Accessible surface: 496.542  Positive charged surface: 327.66  Negative charged surface: 168.882  Volume: 247
  Hydrophobic surface: 333.938  Hydrophilic surface: 162.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02202248
NANOSIN-ZINC02473741