MMsINC Database Search


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MMsINC code: MMs01014637

Type: Neutral
Formula: C₁₆H₁₃NO₂S

SMILES:

S(c1c2c([nH]c1C(O)=O)cc(cc2)C)c1ccccc1

InChI:

InChI=1/C16H13NO2S/c1-10-7-8-12-13(9-10)17-14(16(18)19)15(12)20-11-5-3-2-4-6-11/h2-9,17H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8899 kcal/mol

Physical Properties
Molecular Weight: 283.351 g/mol	logS: -5.11628	SlogP: 4.32572	Reactive groups: 0

Topological Properties
Globularity: 0.121898	Sterimol/B1: 2.7533	Sterimol/B2: 3.65807	Sterimol/B3: 4.56427
Sterimol/B4: 7.46731	Sterimol/L: 14.0361

Surface and Volume Properties
Accessible surface: 502.858	Positive charged surface: 264.718	Negative charged surface: 235.636	Volume: 263
Hydrophobic surface: 391.211	Hydrophilic surface: 111.647

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs01014638
CHEMDIV-ZINC06751612