MMsINC Database Search


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MMsINC code: MMs01899043

Type: Ionized
Formula: C₁₇H₂₀NO₃S-

SMILES:

S(CC(=O)[O-])c1c2c(nc(C)c1CCCC)c(OC)ccc2

InChI:

InChI=1/C17H21NO3S/c1-4-5-7-12-11(2)18-16-13(8-6-9-14(16)21-3)17(12)22-10-15(19)20/h6,8-9H,4-5,7,10H2,1-3H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4031 kcal/mol

Physical Properties
Molecular Weight: 318.417 g/mol	logS: -5.32101	SlogP: 2.73639	Reactive groups: 0

Topological Properties
Globularity: 0.0992903	Sterimol/B1: 2.34464	Sterimol/B2: 3.56276	Sterimol/B3: 5.38554
Sterimol/B4: 8.60485	Sterimol/L: 15.3208

Surface and Volume Properties
Accessible surface: 575.87	Positive charged surface: 363.513	Negative charged surface: 208.115	Volume: 309.875
Hydrophobic surface: 424.444	Hydrophilic surface: 151.426

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs01899042
IBS-ZINC04825504