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MMsINC code: MMs01475819

Type: Tautomer
Formula: C₂₀H₂₁N₃O₃S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)C)c1nc2c(n1CCOC)cccc2

InChI:

InChI=1/C20H21N3O3S/c1-14(24)15-7-9-16(10-8-15)21-19(25)13-27-20-22-17-5-3-4-6-18(17)23(20)11-12-26-2/h3-10H,11-13H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2871 kcal/mol

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -5.77307	SlogP: 3.8825	Reactive groups: 0

Topological Properties
Globularity: 0.0278336	Sterimol/B1: 2.69665	Sterimol/B2: 3.9179	Sterimol/B3: 6.14863
Sterimol/B4: 6.63154	Sterimol/L: 20.4417

Surface and Volume Properties
Accessible surface: 675.695	Positive charged surface: 433.412	Negative charged surface: 242.283	Volume: 362.75
Hydrophobic surface: 535.615	Hydrophilic surface: 140.08

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01475818
ENAMINE-ZINC03499269