MMsINC Database Search


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MMsINC code: MMs00913795

Type: Neutral
Formula: C₂₃H₂₁NO₂S

SMILES:

s1cccc1C(=O)c1c2c(n(c1)CCCOc1ccccc1C)cccc2

InChI:

InChI=1/C23H21NO2S/c1-17-8-2-5-11-21(17)26-14-7-13-24-16-19(18-9-3-4-10-20(18)24)23(25)22-12-6-15-27-22/h2-6,8-12,15-16H,7,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.924 kcal/mol

Physical Properties
Molecular Weight: 375.492 g/mol	logS: -5.65523	SlogP: 5.97772	Reactive groups: 0

Topological Properties
Globularity: 0.0753781	Sterimol/B1: 2.11786	Sterimol/B2: 6.37507	Sterimol/B3: 6.6166
Sterimol/B4: 7.08232	Sterimol/L: 18.1086

Surface and Volume Properties
Accessible surface: 665.132	Positive charged surface: 355.064	Negative charged surface: 304.035	Volume: 368.125
Hydrophobic surface: 622.407	Hydrophilic surface: 42.725

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.