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MMsINC code: MMs01766726

Type: Neutral
Formula: C₂₁H₁₉NO₃S

SMILES:

s1c(NC(=O)C(c2ccccc2)c2ccccc2)c(cc1CC)C(O)=O

InChI:

InChI=1/C21H19NO3S/c1-2-16-13-17(21(24)25)20(26-16)22-19(23)18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,18H,2H2,1H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4868 kcal/mol

Physical Properties
Molecular Weight: 365.453 g/mol	logS: -5.50837	SlogP: 4.77927	Reactive groups: 0

Topological Properties
Globularity: 0.118975	Sterimol/B1: 3.70237	Sterimol/B2: 3.88034	Sterimol/B3: 4.74795
Sterimol/B4: 7.7386	Sterimol/L: 14.5466

Surface and Volume Properties
Accessible surface: 625.922	Positive charged surface: 362.638	Negative charged surface: 263.284	Volume: 343.125
Hydrophobic surface: 497.845	Hydrophilic surface: 128.077

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01766727
IBS-ZINC01303403