MMsINC Database Search


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MMsINC code: MMs00983226

Type: Neutral
Formula: C₂₄H₂₁NO₂S

SMILES:

s1c2-c3c(OCc2cc1C(=O)N1CCC(=CC1)c1ccccc1)cccc3C

InChI:

InChI=1/C24H21NO2S/c1-16-6-5-9-20-22(16)23-19(15-27-20)14-21(28-23)24(26)25-12-10-18(11-13-25)17-7-3-2-4-8-17/h2-10,14H,11-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.98 kcal/mol

Physical Properties
Molecular Weight: 387.503 g/mol	logS: -6.58764	SlogP: 5.81182	Reactive groups: 0

Topological Properties
Globularity: 0.0915621	Sterimol/B1: 2.684	Sterimol/B2: 2.94743	Sterimol/B3: 5.88271
Sterimol/B4: 7.57878	Sterimol/L: 17.8832

Surface and Volume Properties
Accessible surface: 640.494	Positive charged surface: 391.931	Negative charged surface: 248.562	Volume: 371.625
Hydrophobic surface: 570.53	Hydrophilic surface: 69.964

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: 0

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Ions/Tautomers related molecules: no related molecules available.