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MMsINC code: MMs01660462

Type: Tautomer
Formula: C₂₀H₂₅N₃O₃S

SMILES:

S(=O)(=O)(NCCCC)c1cc2[nH]c(nc2cc1)COc1ccccc1CC

InChI:

InChI=1/C20H25N3O3S/c1-3-5-12-21-27(24,25)16-10-11-17-18(13-16)23-20(22-17)14-26-19-9-7-6-8-15(19)4-2/h6-11,13,21H,3-5,12,14H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3293 kcal/mol

Physical Properties
Molecular Weight: 387.504 g/mol	logS: -5.01255	SlogP: 4.04907	Reactive groups: 0

Topological Properties
Globularity: 0.0546451	Sterimol/B1: 2.40781	Sterimol/B2: 2.49025	Sterimol/B3: 5.83143
Sterimol/B4: 9.44542	Sterimol/L: 18.5588

Surface and Volume Properties
Accessible surface: 686.91	Positive charged surface: 427.143	Negative charged surface: 259.768	Volume: 369.25
Hydrophobic surface: 520.04	Hydrophilic surface: 166.87

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Parent related molecule:

MMs01660461
ENAMINE-ZINC06277176