MMsINC Database Search


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MMsINC code: MMs00913796

Type: Neutral
Formula: C₂₃H₂₁NO₂S

SMILES:

s1cccc1C(=O)c1c2c(n(c1)CCCOc1ccc(cc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5578 kcal/mol

Physical Properties
Molecular Weight: 375.492 g/mol	logS: -5.96868	SlogP: 5.97772	Reactive groups: 0

Topological Properties
Globularity: 0.0369687	Sterimol/B1: 3.28927	Sterimol/B2: 4.3003	Sterimol/B3: 5.9286
Sterimol/B4: 7.63258	Sterimol/L: 19.1597

Surface and Volume Properties
Accessible surface: 670.896	Positive charged surface: 358.163	Negative charged surface: 307.345	Volume: 367.25
Hydrophobic surface: 623.266	Hydrophilic surface: 47.63

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.