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NCID-ZINC01701104

 MMsINC code: MMs02330679
Type: Neutral
Formula: C15H17NO2S
SMILES:   s1c2c(cc1C(OC1CCCN(C1)C)=O)cccc2
InChI:   InChI=1/C15H17NO2S/c1-16-8-4-6-12(10-16)18-15(17)14-9-11-5-2-3-7-13(11)19-14/h2-3,5,7,9,12H,4,6,8,10H2,1H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.372 g/mol  logS: -3.87023  SlogP: 3.1523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525492  Sterimol/B1: 2.41284  Sterimol/B2: 2.5365  Sterimol/B3: 4.19843
  Sterimol/B4: 5.79309  Sterimol/L: 16.178 
 
 Surface and Volume Properties
  Accessible surface: 521.051  Positive charged surface: 337.328  Negative charged surface: 178.073  Volume: 265
  Hydrophobic surface: 485.931  Hydrophilic surface: 35.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02330680
NCID-ZINC01701104