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IBS-ZINC05422450

 MMsINC code: MMs01945841
Type: Neutral
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)=101.113 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: 0.0236316  Sterimol/B1: 2.9339  Sterimol/B2: 2.94268  Sterimol/B3: 3.59305
  Sterimol/B4: 7.57387  Sterimol/L: 16.5023 
 
 Surface and Volume Properties
  Accessible surface: 552.904  Positive charged surface: 355.719  Negative charged surface: 197.185  Volume: 299.25
  Hydrophobic surface: 480.107  Hydrophilic surface: 72.797
 
 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


MMs01945842
IBS-ZINC05422450