MMsINC Database Search


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MMsINC code: MMs02588992

Type: Ionized
Formula: C₁₂H₁₀NO₃S-

SMILES:

s1c(nc(C)c1C(=O)[O-])-c1cc(OC)ccc1

InChI:

InChI=1/C12H11NO3S/c1-7-10(12(14)15)17-11(13-7)8-4-3-5-9(6-8)16-2/h3-6H,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)=42.7015 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -3.68671	SlogP: 1.49062	Reactive groups: 0

Topological Properties
Globularity: 0.00895903	Sterimol/B1: 2.38801	Sterimol/B2: 2.38963	Sterimol/B3: 3.35155
Sterimol/B4: 6.23388	Sterimol/L: 14.4473

Surface and Volume Properties
Accessible surface: 452.97	Positive charged surface: 253.846	Negative charged surface: 199.124	Volume: 223.625
Hydrophobic surface: 344.986	Hydrophilic surface: 107.984

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:

MMs02588991
OTAVA-ZINC05175349