MMsINC Database Search


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MMsINC code: MMs02492958

Type: Ionized
Formula: C₁₂H₁₂NO₂S-

SMILES:

S(=O)([O-])c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C12H13NO2S/c1-13(2)11-7-3-6-10-9(11)5-4-8-12(10)16(14)15/h3-8H,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.913 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -3.46124	SlogP: 2.1438	Reactive groups: 0

Topological Properties
Globularity: 0.118579	Sterimol/B1: 2.19218	Sterimol/B2: 4.39102	Sterimol/B3: 4.69099
Sterimol/B4: 5.65964	Sterimol/L: 11.829

Surface and Volume Properties
Accessible surface: 427.986	Positive charged surface: 259.41	Negative charged surface: 158.856	Volume: 218.375
Hydrophobic surface: 356.312	Hydrophilic surface: 71.674

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02492957
NCID-ZINC05741681