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MMsINC code: MMs00218070

Type: Tautomer
Formula: C₂₀H₁₉N₃O₃S

SMILES:

s1c2c(CCCC2)c(C(=O)NC(=O)c2c(noc2C)-c2ccccc2)c1N

InChI:

InChI=1/C20H19N3O3S/c1-11-15(17(23-26-11)12-7-3-2-4-8-12)19(24)22-20(25)16-13-9-5-6-10-14(13)27-18(16)21/h2-4,7-8H,5-6,9-10,21H2,1H3,(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.325 kcal/mol

Physical Properties
Molecular Weight: 381.456 g/mol	logS: -5.81584	SlogP: 3.74266	Reactive groups: 0

Topological Properties
Globularity: 0.0588183	Sterimol/B1: 2.38836	Sterimol/B2: 2.9855	Sterimol/B3: 4.39729
Sterimol/B4: 10.2555	Sterimol/L: 14.1357

Surface and Volume Properties
Accessible surface: 597.385	Positive charged surface: 318.718	Negative charged surface: 278.667	Volume: 348.125
Hydrophobic surface: 458.895	Hydrophilic surface: 138.49

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00218068
ASINEX-ZINC00915323