MMsINC Database Search


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MMsINC code: MMs02228172

Type: Neutral
Formula: C₁₆H₁₃NO₂S

SMILES:

s1c2c(nc1-c1ccccc1)cc(cc2)C(C(O)=O)C

InChI:

InChI=1/C16H13NO2S/c1-10(16(18)19)12-7-8-14-13(9-12)17-15(20-14)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.01 kcal/mol

Physical Properties
Molecular Weight: 283.351 g/mol	logS: -4.98829	SlogP: 4.1514	Reactive groups: 0

Topological Properties
Globularity: 0.0377837	Sterimol/B1: 2.36801	Sterimol/B2: 3.70973	Sterimol/B3: 5.03685
Sterimol/B4: 5.09052	Sterimol/L: 16.3839

Surface and Volume Properties
Accessible surface: 509.164	Positive charged surface: 277.78	Negative charged surface: 231.383	Volume: 263.75
Hydrophobic surface: 378.739	Hydrophilic surface: 130.425

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02228173
NCID-ZINC01567059