MMsINC Database Search


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

MMsINC code: MMs02043680

Type: Neutral
Formula: C₁₇H₂₁N₃O₄S

SMILES:

S(=O)(=O)(NC(NCCc1ccccc1OC)=N)c1ccc(OC)cc1

InChI:

InChI=1/C17H21N3O4S/c1-23-14-7-9-15(10-8-14)25(21,22)20-17(18)19-12-11-13-5-3-4-6-16(13)24-2/h3-10H,11-12H2,1-2H3,(H3,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4059 kcal/mol

Physical Properties
Molecular Weight: 363.438 g/mol	logS: -3.78217	SlogP: 1.74914	Reactive groups: 0

Topological Properties
Globularity: 0.0791794	Sterimol/B1: 2.35849	Sterimol/B2: 3.10463	Sterimol/B3: 4.53993
Sterimol/B4: 8.7695	Sterimol/L: 16.175

Surface and Volume Properties
Accessible surface: 630.959	Positive charged surface: 416.802	Negative charged surface: 214.157	Volume: 331.125
Hydrophobic surface: 486.245	Hydrophilic surface: 144.714

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