MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01529220

Type: Tautomer
Formula: C₁₆H₁₅NO₃S

SMILES:

s1cccc1C1N(C(=O)CC1C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C16H15NO3S/c1-10-4-6-11(7-5-10)17-14(18)9-12(16(19)20)15(17)13-3-2-8-21-13/h2-8,12,15H,9H2,1H3,(H,19,20)/t12-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4275 kcal/mol

Physical Properties
Molecular Weight: 301.366 g/mol	logS: -3.31255	SlogP: 3.33082	Reactive groups: 0

Topological Properties
Globularity: 0.171466	Sterimol/B1: 3.52328	Sterimol/B2: 4.31372	Sterimol/B3: 4.79073
Sterimol/B4: 5.9545	Sterimol/L: 12.9123

Surface and Volume Properties
Accessible surface: 509.597	Positive charged surface: 263.706	Negative charged surface: 245.891	Volume: 276.125
Hydrophobic surface: 389.858	Hydrophilic surface: 119.739

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:

Parent related molecule:

MMs01529219
ENAMINE-ZINC03888162