MMsINC Database Search


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MMsINC code: MMs02739222

Type: Neutral
Formula: C₂₄H₂₇NO₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)Cc1ccccc1)c1cc2c(cc(OCC)cc2)cc1

InChI:

InChI=1/C24H27NO3S/c1-2-28-23-10-8-22-18-24(11-9-21(22)17-23)29(26,27)25-14-12-20(13-15-25)16-19-6-4-3-5-7-19/h3-11,17-18,20H,2,12-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3215 kcal/mol

Physical Properties
Molecular Weight: 409.55 g/mol	logS: -6.32544	SlogP: 4.88187	Reactive groups: 0

Topological Properties
Globularity: 0.054837	Sterimol/B1: 3.1251	Sterimol/B2: 3.83923	Sterimol/B3: 5.35534
Sterimol/B4: 7.4321	Sterimol/L: 20.0263

Surface and Volume Properties
Accessible surface: 692.943	Positive charged surface: 423.386	Negative charged surface: 258.74	Volume: 395.625
Hydrophobic surface: 610.189	Hydrophilic surface: 82.754

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.