MMsINC Database Search


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MMsINC code: MMs01772055

Type: Ionized
Formula: C₁₅H₁₃N₂O₃S-

SMILES:

S(=O)(=O)([O-])c1nc2c(n1C(C)c1ccccc1)cccc2

InChI:

InChI=1/C15H14N2O3S/c1-11(12-7-3-2-4-8-12)17-14-10-6-5-9-13(14)16-15(17)21(18,19)20/h2-11H,1H3,(H,18,19,20)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8234 kcal/mol

Physical Properties
Molecular Weight: 301.346 g/mol	logS: -4.51703	SlogP: 2.6452	Reactive groups: 0

Topological Properties
Globularity: 0.332075	Sterimol/B1: 1.969	Sterimol/B2: 4.79804	Sterimol/B3: 6.2562
Sterimol/B4: 6.77531	Sterimol/L: 11.9182

Surface and Volume Properties
Accessible surface: 481.423	Positive charged surface: 221.392	Negative charged surface: 260.031	Volume: 266.25
Hydrophobic surface: 344.751	Hydrophilic surface: 136.672

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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:

MMs01772054
IBS-ZINC01739997