MMsINC Database Search


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

MMsINC code: MMs01487673

Type: Neutral
Formula: C₁₆H₁₅N₃O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)c1cc(ccc1)C#N

InChI:

InChI=1/C16H15N3O3S/c17-11-13-2-1-3-14(10-13)16(20)19-9-8-12-4-6-15(7-5-12)23(18,21)22/h1-7,10H,8-9H2,(H,19,20)(H2,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8403 kcal/mol

Physical Properties
Molecular Weight: 329.38 g/mol	logS: -3.93792	SlogP: 1.17815	Reactive groups: 0

Topological Properties
Globularity: 0.0345646	Sterimol/B1: 2.54261	Sterimol/B2: 3.59419	Sterimol/B3: 3.65311
Sterimol/B4: 5.92521	Sterimol/L: 19.8433

Surface and Volume Properties
Accessible surface: 582.453	Positive charged surface: 301.419	Negative charged surface: 281.034	Volume: 294
Hydrophobic surface: 329.244	Hydrophilic surface: 253.209

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01487674
ENAMINE-ZINC03518729