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MMsINC code: MMs01666876

Type: Neutral
Formula: C₂₂H₂₃NO₃S

SMILES:

S\1\C(=C/c2c3c(ccc2OCC)cccc3)\C(=O)N/C/1=C/C(=O)C(C)(C)C

InChI:

InChI=1/C22H23NO3S/c1-5-26-17-11-10-14-8-6-7-9-15(14)16(17)12-18-21(25)23-20(27-18)13-19(24)22(2,3)4/h6-13H,5H2,1-4H3,(H,23,25)/b18-12-,20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6065 kcal/mol

Physical Properties
Molecular Weight: 381.496 g/mol	logS: -6.47421	SlogP: 4.899	Reactive groups: 1

Topological Properties
Globularity: 0.0804847	Sterimol/B1: 2.53245	Sterimol/B2: 3.53936	Sterimol/B3: 5.03876
Sterimol/B4: 8.93026	Sterimol/L: 17.8222

Surface and Volume Properties
Accessible surface: 645.21	Positive charged surface: 380.105	Negative charged surface: 254.036	Volume: 369.625
Hydrophobic surface: 464.323	Hydrophilic surface: 180.887

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

MMs01666877
ENAMINE-ZINC06510385