MMsINC Database Search


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

MMsINC code: MMs01244338

Type: Neutral
Formula: C₁₇H₁₃NO₄S

SMILES:

S(=O)(=O)(\C(=C\c1ccc(cc1)C(O)=O)\C#N)c1ccc(cc1)C

InChI:

InChI=1/C17H13NO4S/c1-12-2-8-15(9-3-12)23(21,22)16(11-18)10-13-4-6-14(7-5-13)17(19)20/h2-10H,1H3,(H,19,20)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0133 kcal/mol

Physical Properties
Molecular Weight: 327.36 g/mol	logS: -4.68553	SlogP: 3.0316	Reactive groups: 0

Topological Properties
Globularity: 0.0930612	Sterimol/B1: 2.42067	Sterimol/B2: 3.86461	Sterimol/B3: 3.91943
Sterimol/B4: 7.64063	Sterimol/L: 15.8067

Surface and Volume Properties
Accessible surface: 542.406	Positive charged surface: 275.137	Negative charged surface: 267.268	Volume: 291.625
Hydrophobic surface: 346.127	Hydrophilic surface: 196.279

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01244339
ENAMINE-ZINC01788477