MMsINC Database Search


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MMsINC code: MMs00913789

Type: Neutral
Formula: C₂₃H₂₁NO₂S

SMILES:

s1cccc1C(=O)c1c2c(n(c1)CCOc1cc(ccc1C)C)cccc2

InChI:

InChI=1/C23H21NO2S/c1-16-9-10-17(2)21(14-16)26-12-11-24-15-19(18-6-3-4-7-20(18)24)23(25)22-8-5-13-27-22/h3-10,13-15H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.223 kcal/mol

Physical Properties
Molecular Weight: 375.492 g/mol	logS: -5.92738	SlogP: 5.89604	Reactive groups: 0

Topological Properties
Globularity: 0.151368	Sterimol/B1: 1.97281	Sterimol/B2: 6.1591	Sterimol/B3: 7.10973
Sterimol/B4: 7.71012	Sterimol/L: 16.4092

Surface and Volume Properties
Accessible surface: 664.446	Positive charged surface: 356.101	Negative charged surface: 302.848	Volume: 370.25
Hydrophobic surface: 623.685	Hydrophilic surface: 40.761

Pharmacophoric Properties
Hydrogen bond donors: 0	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.