MMsINC Database Search


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MMsINC code: MMs00112927

Type: Neutral
Formula: C₁₈H₁₇NO₃S

SMILES:

S(=O)(=O)(NCc1ccccc1OC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H17NO3S/c1-22-18-9-5-4-8-16(18)13-19-23(20,21)17-11-10-14-6-2-3-7-15(14)12-17/h2-12,19H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6432 kcal/mol

Physical Properties
Molecular Weight: 327.404 g/mol	logS: -4.91902	SlogP: 3.5933	Reactive groups: 0

Topological Properties
Globularity: 0.143301	Sterimol/B1: 2.14163	Sterimol/B2: 4.40482	Sterimol/B3: 5.18875
Sterimol/B4: 7.89278	Sterimol/L: 15.7876

Surface and Volume Properties
Accessible surface: 572.847	Positive charged surface: 321.598	Negative charged surface: 240.554	Volume: 302.5
Hydrophobic surface: 488.014	Hydrophilic surface: 84.833

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: no related molecules available.