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MMsINC code: MMs01957106

Type: Neutral
Formula: C₂₂H₁₉NO₃S

SMILES:

s1cccc1\C=C/1\Oc2c(ccc(O)c2CN(Cc2ccccc2)C)C\1=O

InChI:

InChI=1/C22H19NO3S/c1-23(13-15-6-3-2-4-7-15)14-18-19(24)10-9-17-21(25)20(26-22(17)18)12-16-8-5-11-27-16/h2-12,24H,13-14H2,1H3/b20-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.089 kcal/mol

Physical Properties
Molecular Weight: 377.464 g/mol	logS: -5.63256	SlogP: 5.2347	Reactive groups: 1

Topological Properties
Globularity: 0.103242	Sterimol/B1: 3.09664	Sterimol/B2: 4.06472	Sterimol/B3: 5.86788
Sterimol/B4: 7.23773	Sterimol/L: 15.2122

Surface and Volume Properties
Accessible surface: 615.491	Positive charged surface: 348.311	Negative charged surface: 267.18	Volume: 354.75
Hydrophobic surface: 517.615	Hydrophilic surface: 97.876

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01957107
IBS-ZINC05577536