MMsINC Database Search


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

MMsINC code: MMs03390668

Type: Ionized
Formula: C₁₆H₁₇N₂O₃S-

SMILES:

S(=O)(=O)([O-])c1cc(C)c(\N=C\c2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C16H18N2O3S/c1-12-10-15(22(19,20)21)8-9-16(12)17-11-13-4-6-14(7-5-13)18(2)3/h4-11H,1-3H3,(H,19,20,21)/p-1/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2816 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -3.51909	SlogP: 2.71572	Reactive groups: 0

Topological Properties
Globularity: 0.0584395	Sterimol/B1: 2.14103	Sterimol/B2: 2.34424	Sterimol/B3: 4.55996
Sterimol/B4: 5.98061	Sterimol/L: 18.1172

Surface and Volume Properties
Accessible surface: 567.802	Positive charged surface: 330.69	Negative charged surface: 237.112	Volume: 298.625
Hydrophobic surface: 443.482	Hydrophilic surface: 124.32

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 3	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:

Parent related molecule:

MMs03390667
PUBCHEM-ZINC05798714