MMsINC Database Search


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MMsINC code: MMs00840704

Type: Neutral
Formula: C₁₆H₁₅NO₃S

SMILES:

s1ccc(C)c1C1N(C)C(=O)c2c(cccc2)C1C(O)=O

InChI:

InChI=1/C16H15NO3S/c1-9-7-8-21-14(9)13-12(16(19)20)10-5-3-4-6-11(10)15(18)17(13)2/h3-8,12-13H,1-2H3,(H,19,20)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9624 kcal/mol

Physical Properties
Molecular Weight: 301.366 g/mol	logS: -3.21433	SlogP: 3.14712	Reactive groups: 0

Topological Properties
Globularity: 0.403637	Sterimol/B1: 3.19045	Sterimol/B2: 4.8541	Sterimol/B3: 5.28565
Sterimol/B4: 5.50976	Sterimol/L: 11.5842

Surface and Volume Properties
Accessible surface: 487.605	Positive charged surface: 287.87	Negative charged surface: 199.735	Volume: 272.875
Hydrophobic surface: 380.545	Hydrophilic surface: 107.06

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00840705
CHEMDIV-ZINC00211842