MMsINC Database Search


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MMsINC code: MMs01708112

Type: Tautomer
Formula: C₂₀H₂₂N₄O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)CN1C=Nc2c(cccc2)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C20H22N4O3S/c1-16-6-8-17(9-7-16)28(26,27)24-12-10-22(11-13-24)15-23-14-21-19-5-3-2-4-18(19)20(23)25/h2-9,14H,10-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2722 kcal/mol

Physical Properties
Molecular Weight: 398.487 g/mol	logS: -3.91579	SlogP: 2.07462	Reactive groups: 0

Topological Properties
Globularity: 0.086636	Sterimol/B1: 2.49778	Sterimol/B2: 3.03959	Sterimol/B3: 5.48789
Sterimol/B4: 7.41889	Sterimol/L: 18.2966

Surface and Volume Properties
Accessible surface: 642.607	Positive charged surface: 402.269	Negative charged surface: 240.338	Volume: 364.375
Hydrophobic surface: 521.822	Hydrophilic surface: 120.785

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

search links for this molecule:

Parent related molecule:

MMs01708111
ENAMINE-ZINC06876211