MMsINC Database Search


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

MMsINC code: MMs01227660

Type: Neutral
Formula: C₁₇H₁₆N₂O₄S

SMILES:

S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(O)=O)c1ccccc1

InChI:

InChI=1/C17H16N2O4S/c20-17(21)16(19-24(22,23)13-6-2-1-3-7-13)10-12-11-18-15-9-5-4-8-14(12)15/h1-9,11,16,18-19H,10H2,(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6516 kcal/mol

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -3.33797	SlogP: 2.14207	Reactive groups: 0

Topological Properties
Globularity: 0.124576	Sterimol/B1: 3.14143	Sterimol/B2: 3.82667	Sterimol/B3: 4.16972
Sterimol/B4: 5.23986	Sterimol/L: 14.9963

Surface and Volume Properties
Accessible surface: 538.466	Positive charged surface: 291.614	Negative charged surface: 244.349	Volume: 304
Hydrophobic surface: 369.533	Hydrophilic surface: 168.933

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01227661
ENAMINE-ZINC00253114