MMsINC Database Search


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MMsINC code: MMs00931762

Type: Neutral
Formula: C₂₂H₂₇N₃O₃S

SMILES:

S(=O)(=O)(NCCCN(CC)c1ccccc1)c1c2c(nccc2)c(OCC)cc1

InChI:

InChI=1/C22H27N3O3S/c1-3-25(18-10-6-5-7-11-18)17-9-16-24-29(26,27)21-14-13-20(28-4-2)22-19(21)12-8-15-23-22/h5-8,10-15,24H,3-4,9,16-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0427 kcal/mol

Physical Properties
Molecular Weight: 413.542 g/mol	logS: -4.43972	SlogP: 3.8284	Reactive groups: 0

Topological Properties
Globularity: 0.129399	Sterimol/B1: 2.0042	Sterimol/B2: 4.21813	Sterimol/B3: 5.95115
Sterimol/B4: 8.78449	Sterimol/L: 19.6339

Surface and Volume Properties
Accessible surface: 713.458	Positive charged surface: 458.386	Negative charged surface: 252.435	Volume: 396.75
Hydrophobic surface: 556.806	Hydrophilic surface: 156.652

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.