MMsINC Database Search


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MMsINC code: MMs02152475

Type: Neutral
Formula: C₂₂H₂₁NO₂S

SMILES:

S(Cc1ccc(cc1)C(=O)Nc1ccc(cc1O)C)c1ccc(cc1)C

InChI:

InChI=1/C22H21NO2S/c1-15-3-10-19(11-4-15)26-14-17-6-8-18(9-7-17)22(25)23-20-12-5-16(2)13-21(20)24/h3-13,24H,14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.466 kcal/mol

Physical Properties
Molecular Weight: 363.481 g/mol	logS: -6.73006	SlogP: 5.82004	Reactive groups: 0

Topological Properties
Globularity: 0.019977	Sterimol/B1: 2.85511	Sterimol/B2: 3.9273	Sterimol/B3: 4.05751
Sterimol/B4: 4.18227	Sterimol/L: 22.7648

Surface and Volume Properties
Accessible surface: 665.667	Positive charged surface: 373.942	Negative charged surface: 291.725	Volume: 357.875
Hydrophobic surface: 550.915	Hydrophilic surface: 114.752

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.