MMsINC Database Search


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MMsINC code: MMs02305805

Type: Ionized
Formula: C₁₂H₁₀NO₄S-

SMILES:

S(=O)(=O)([O-])c1cc2c(cc1)c(NC(=O)C)ccc2

InChI:

InChI=1/C12H11NO4S/c1-8(14)13-12-4-2-3-9-7-10(18(15,16)17)5-6-11(9)12/h2-7H,1H3,(H,13,14)(H,15,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6723 kcal/mol

Physical Properties
Molecular Weight: 264.281 g/mol	logS: -3.5938	SlogP: 1.7023	Reactive groups: 0

Topological Properties
Globularity: 0.0174687	Sterimol/B1: 2.55992	Sterimol/B2: 2.69809	Sterimol/B3: 3.22834
Sterimol/B4: 6.89578	Sterimol/L: 14.0016

Surface and Volume Properties
Accessible surface: 449.646	Positive charged surface: 181.353	Negative charged surface: 257.222	Volume: 224.125
Hydrophobic surface: 291.438	Hydrophilic surface: 158.208

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	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:

MMs02305804
NCID-ZINC01669749