MMsINC Database Search


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MMsINC code: MMs00303813

Type: Neutral
Formula: C₂₂H₂₇N₃O₃S

SMILES:

S(=O)(=O)(n1c2c(nc1CN1CCOCC1)cccc2)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H27N3O3S/c1-22(2,3)17-8-10-18(11-9-17)29(26,27)25-20-7-5-4-6-19(20)23-21(25)16-24-12-14-28-15-13-24/h4-11H,12-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.296 kcal/mol

Physical Properties
Molecular Weight: 413.542 g/mol	logS: -5.75987	SlogP: 3.6694	Reactive groups: 0

Topological Properties
Globularity: 0.186893	Sterimol/B1: 4.20889	Sterimol/B2: 5.07181	Sterimol/B3: 5.93942
Sterimol/B4: 6.8133	Sterimol/L: 14.4797

Surface and Volume Properties
Accessible surface: 620.857	Positive charged surface: 393.513	Negative charged surface: 227.344	Volume: 389.625
Hydrophobic surface: 484.281	Hydrophilic surface: 136.576

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs00303814
ASINEX-ZINC04103487