MMsINC Database Search


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MMsINC code: MMs00875932

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1c2CCCCc2ccc1)c1c2c(nccc2)c(OCC)cc1

InChI:

InChI=1/C21H22N2O3S/c1-2-26-19-12-13-20(17-10-6-14-22-21(17)19)27(24,25)23-18-11-5-8-15-7-3-4-9-16(15)18/h5-6,8,10-14,23H,2-4,7,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0852 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -5.57564	SlogP: 4.31304	Reactive groups: 0

Topological Properties
Globularity: 0.0915452	Sterimol/B1: 3.11735	Sterimol/B2: 3.33421	Sterimol/B3: 5.55675
Sterimol/B4: 7.63236	Sterimol/L: 17.2123

Surface and Volume Properties
Accessible surface: 616.536	Positive charged surface: 399.997	Negative charged surface: 214.187	Volume: 352
Hydrophobic surface: 503.079	Hydrophilic surface: 113.457

Pharmacophoric Properties
Hydrogen bond donors: 1	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.