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MMsINC code: MMs01400577

Type: Tautomer
Formula: C₂₂H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1c2c(nccc2)c(O)cc1)c1cc(ccc1C)C

InChI:

InChI=1/C22H25N3O3S/c1-16-5-6-17(2)21(14-16)29(27,28)25-12-10-24(11-13-25)15-18-7-8-20(26)22-19(18)4-3-9-23-22/h3-9,14,26H,10-13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.255 kcal/mol

Physical Properties
Molecular Weight: 411.526 g/mol	logS: -3.97405	SlogP: 3.33014	Reactive groups: 0

Topological Properties
Globularity: 0.148419	Sterimol/B1: 3.1432	Sterimol/B2: 4.70177	Sterimol/B3: 5.17006
Sterimol/B4: 5.98408	Sterimol/L: 17.7616

Surface and Volume Properties
Accessible surface: 646.978	Positive charged surface: 417.337	Negative charged surface: 226.2	Volume: 384.125
Hydrophobic surface: 522.688	Hydrophilic surface: 124.29

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01400576
ENAMINE-ZINC03369019