MMsINC Database Search


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MMsINC code: MMs02345627

Type: Neutral
Formula: C₁₄H₁₁NO₂S

SMILES:

S=C(Nc1ccccc1C(O)=O)c1ccccc1

InChI:

InChI=1/C14H11NO2S/c16-14(17)11-8-4-5-9-12(11)15-13(18)10-6-2-1-3-7-10/h1-9H,(H,15,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.469 kcal/mol

Physical Properties
Molecular Weight: 257.313 g/mol	logS: -4.55923	SlogP: 3.1724	Reactive groups: 0

Topological Properties
Globularity: 0.0796635	Sterimol/B1: 3.41372	Sterimol/B2: 3.54103	Sterimol/B3: 4.82711
Sterimol/B4: 5.02496	Sterimol/L: 14.1542

Surface and Volume Properties
Accessible surface: 464.831	Positive charged surface: 233.648	Negative charged surface: 231.184	Volume: 238
Hydrophobic surface: 323.291	Hydrophilic surface: 141.54

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02345628
NCID-ZINC01720668