MMsINC Database Search


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MMsINC code: MMs01706191

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

s1cccc1CN(C(=O)c1cc(NC(=O)C)ccc1)Cc1ccccc1OC

InChI:

InChI=1/C22H22N2O3S/c1-16(25)23-19-9-5-8-17(13-19)22(26)24(15-20-10-6-12-28-20)14-18-7-3-4-11-21(18)27-2/h3-13H,14-15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.367 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -5.02732	SlogP: 5.0905	Reactive groups: 0

Topological Properties
Globularity: 0.121014	Sterimol/B1: 3.6772	Sterimol/B2: 4.75416	Sterimol/B3: 4.98172
Sterimol/B4: 8.67531	Sterimol/L: 14.8859

Surface and Volume Properties
Accessible surface: 639.946	Positive charged surface: 378.187	Negative charged surface: 261.759	Volume: 374.125
Hydrophobic surface: 549.561	Hydrophilic surface: 90.385

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: no related molecules available.