MMsINC Database Search


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MMsINC code: MMs02886070

Type: Neutral
Formula: C₂₄H₂₇NO₂S

SMILES:

S(=O)(=O)(NCCC(c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C

InChI:

InChI=1/C24H27NO2S/c1-18-16-19(2)24(20(3)17-18)28(26,27)25-15-14-23(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,16-17,23,25H,14-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3386 kcal/mol

Physical Properties
Molecular Weight: 393.551 g/mol	logS: -5.69132	SlogP: 5.11236	Reactive groups: 0

Topological Properties
Globularity: 0.167478	Sterimol/B1: 2.38005	Sterimol/B2: 4.75829	Sterimol/B3: 6.27654
Sterimol/B4: 7.37019	Sterimol/L: 16.7787

Surface and Volume Properties
Accessible surface: 659.575	Positive charged surface: 383.781	Negative charged surface: 275.794	Volume: 392.25
Hydrophobic surface: 595.566	Hydrophilic surface: 64.009

Pharmacophoric Properties
Hydrogen bond donors: 1	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.