MMsINC Database Search


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

MMsINC code: MMs01053854

Type: Neutral
Formula: C₁₆H₁₅N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C)c1ccc(-n2nccc2)cc1

InChI:

InChI=1/C16H15N3O2S/c1-13-4-2-5-14(12-13)18-22(20,21)16-8-6-15(7-9-16)19-11-3-10-17-19/h2-12,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6081 kcal/mol

Physical Properties
Molecular Weight: 313.381 g/mol	logS: -3.67455	SlogP: 2.98152	Reactive groups: 0

Topological Properties
Globularity: 0.156289	Sterimol/B1: 2.30462	Sterimol/B2: 2.40458	Sterimol/B3: 5.65397
Sterimol/B4: 8.55706	Sterimol/L: 14.135

Surface and Volume Properties
Accessible surface: 538.468	Positive charged surface: 284.34	Negative charged surface: 254.128	Volume: 288.25
Hydrophobic surface: 424.28	Hydrophilic surface: 114.188

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.