MMsINC Database Search


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MMsINC code: MMs02305806

Type: Neutral
Formula: C₁₂H₁₁NO₄S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6435 kcal/mol

Physical Properties
Molecular Weight: 265.289 g/mol	logS: -3.52228	SlogP: 1.4792	Reactive groups: 0

Topological Properties
Globularity: 0.0365023	Sterimol/B1: 2.46902	Sterimol/B2: 2.79295	Sterimol/B3: 2.89596
Sterimol/B4: 7.70894	Sterimol/L: 12.5499

Surface and Volume Properties
Accessible surface: 449.062	Positive charged surface: 211.513	Negative charged surface: 225.871	Volume: 222.75
Hydrophobic surface: 288.212	Hydrophilic surface: 160.85

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02305807
NCID-ZINC01669750