MMsINC Database Search


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MMsINC code: MMs02305807

Type: Ionized
Formula: C₁₂H₁₀NO₄S-

SMILES:

S(=O)(=O)([O-])c1cc2c(cc1)cccc2NC(=O)C

InChI:

InChI=1/C12H11NO4S/c1-8(14)13-12-4-2-3-9-5-6-10(7-11(9)12)18(15,16)17/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)=47.2915 kcal/mol

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

Topological Properties
Globularity: 0.0220882	Sterimol/B1: 2.8644	Sterimol/B2: 3.17413	Sterimol/B3: 3.34211
Sterimol/B4: 7.36124	Sterimol/L: 12.7602

Surface and Volume Properties
Accessible surface: 451.451	Positive charged surface: 181.606	Negative charged surface: 257.913	Volume: 221.625
Hydrophobic surface: 293.196	Hydrophilic surface: 158.255

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:

MMs02305806
NCID-ZINC01669750