MMsINC Database Search


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MMsINC code: MMs02585071

Type: Neutral
Formula: C₁₄H₁₃NO₄S

SMILES:

S(=O)(=O)(Nc1ccccc1C)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C14H13NO4S/c1-10-5-2-3-8-13(10)15-20(18,19)12-7-4-6-11(9-12)14(16)17/h2-9,15H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6777 kcal/mol

Physical Properties
Molecular Weight: 291.327 g/mol	logS: -3.17659	SlogP: 2.49402	Reactive groups: 0

Topological Properties
Globularity: 0.266585	Sterimol/B1: 2.54125	Sterimol/B2: 3.76148	Sterimol/B3: 6.04997
Sterimol/B4: 6.18622	Sterimol/L: 11.4572

Surface and Volume Properties
Accessible surface: 476.879	Positive charged surface: 246.724	Negative charged surface: 230.154	Volume: 250.5
Hydrophobic surface: 311.217	Hydrophilic surface: 165.662

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02585072
OTAVA-ZINC04660908