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ASINEX-ZINC00074411

 MMsINC code: MMs00069717
Type: Neutral
Formula: C19H19NO3S
SMILES:   s1cccc1C(=O)c1c2c(oc1)ccc(O)c2CN1CCCCC1
InChI:   InChI=1/C19H19NO3S/c21-15-6-7-16-18(13(15)11-20-8-2-1-3-9-20)14(12-23-16)19(22)17-5-4-10-24-17/h4-7,10,12,21H,1-3,8-9,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.431 g/mol  logS: -4.97334  SlogP: 4.6832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266995  Sterimol/B1: 2.66485  Sterimol/B2: 3.22312  Sterimol/B3: 5.27057
  Sterimol/B4: 9.31242  Sterimol/L: 12.221 
 
 Surface and Volume Properties
  Accessible surface: 533.207  Positive charged surface: 312.801  Negative charged surface: 219.01  Volume: 317
  Hydrophobic surface: 463.321  Hydrophilic surface: 69.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00069718
ASINEX-ZINC00074411