MMsINC Database Search


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

MMsINC code: MMs02347635

Type: Neutral
Formula: C₁₄H₁₅N₃O₂S

SMILES:

S(=O)(=O)(NNC(=C)c1ccncc1)c1ccc(cc1)C

InChI:

InChI=1/C14H15N3O2S/c1-11-3-5-14(6-4-11)20(18,19)17-16-12(2)13-7-9-15-10-8-13/h3-10,16-17H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.798 kcal/mol

Physical Properties
Molecular Weight: 289.359 g/mol	logS: -2.74825	SlogP: 1.84382	Reactive groups: 1

Topological Properties
Globularity: 0.0463021	Sterimol/B1: 2.65695	Sterimol/B2: 3.32008	Sterimol/B3: 4.04608
Sterimol/B4: 7.31325	Sterimol/L: 15.1397

Surface and Volume Properties
Accessible surface: 514.285	Positive charged surface: 288.683	Negative charged surface: 225.602	Volume: 267.25
Hydrophobic surface: 380.051	Hydrophilic surface: 134.234

Pharmacophoric Properties
Hydrogen bond donors: 2	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.