MMsINC Database Search


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MMsINC code: MMs02612824

Type: Neutral
Formula: C₁₁H₁₁NO₄S

SMILES:

S(=O)(=O)(C)c1cc2cc(n(c2cc1)C)C(O)=O

InChI:

InChI=1/C11H11NO4S/c1-12-9-4-3-8(17(2,15)16)5-7(9)6-10(12)11(13)14/h3-6H,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2888 kcal/mol

Physical Properties
Molecular Weight: 253.278 g/mol	logS: -1.8318	SlogP: 1.6392	Reactive groups: 0

Topological Properties
Globularity: 0.0484009	Sterimol/B1: 2.4897	Sterimol/B2: 2.89841	Sterimol/B3: 3.31808
Sterimol/B4: 5.90595	Sterimol/L: 13.9714

Surface and Volume Properties
Accessible surface: 436.429	Positive charged surface: 233.891	Negative charged surface: 196.978	Volume: 214.625
Hydrophobic surface: 272.186	Hydrophilic surface: 164.243

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02612825
PEAKDALE-ZINC01502646