MMsINC Database Search


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MMsINC code: MMs01994006

Type: Neutral
Formula: C₂₂H₂₄N₂O₃S

SMILES:

S(=O)(=O)(c1cnc2c(cc(OCC)cc2)c1N1CCCCC1)c1ccccc1

InChI:

InChI=1/C22H24N2O3S/c1-2-27-17-11-12-20-19(15-17)22(24-13-7-4-8-14-24)21(16-23-20)28(25,26)18-9-5-3-6-10-18/h3,5-6,9-12,15-16H,2,4,7-8,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.216 kcal/mol

Physical Properties
Molecular Weight: 396.511 g/mol	logS: -4.99712	SlogP: 4.4566	Reactive groups: 0

Topological Properties
Globularity: 0.15417	Sterimol/B1: 3.47169	Sterimol/B2: 4.7347	Sterimol/B3: 5.37349
Sterimol/B4: 6.54376	Sterimol/L: 15.8021

Surface and Volume Properties
Accessible surface: 607.811	Positive charged surface: 391.402	Negative charged surface: 212.873	Volume: 372.875
Hydrophobic surface: 497.753	Hydrophilic surface: 110.058

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.