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IBS-ZINC05422450

 MMsINC code: MMs01945842
Type: Tautomer
Formula: C18H17NO3S
SMILES:   s1cccc1C(=O)\C=C/1\NCCc2c\1cc1OCCCOc1c2
InChI:   InChI=1/C18H17NO3S/c20-15(18-3-1-8-23-18)11-14-13-10-17-16(21-6-2-7-22-17)9-12(13)4-5-19-14/h1,3,8-11,19H,2,4-7H2/b14-11+

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Potential Energy
Epot(MMFF94)=136.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.404 g/mol  logS: -4.23791  SlogP: 3.27887  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0480578  Sterimol/B1: 2.8458  Sterimol/B2: 3.19916  Sterimol/B3: 3.2263
  Sterimol/B4: 8.75373  Sterimol/L: 14.9864 
 
 Surface and Volume Properties
  Accessible surface: 544.97  Positive charged surface: 353.627  Negative charged surface: 191.344  Volume: 300.375
  Hydrophobic surface: 472.12  Hydrophilic surface: 72.85
 
 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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Parent related molecule:


MMs01945841
IBS-ZINC05422450