MMsINC Database Search


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

MMsINC code: MMs02585128

Type: Neutral
Formula: C₁₇H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(NC(=O)c2cccnc2)c(OC)cc1

InChI:

InChI=1/C17H21N3O4S/c1-4-20(5-2)25(22,23)14-8-9-16(24-3)15(11-14)19-17(21)13-7-6-10-18-12-13/h6-12H,4-5H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0633 kcal/mol

Physical Properties
Molecular Weight: 363.438 g/mol	logS: -2.71509	SlogP: 2.373	Reactive groups: 0

Topological Properties
Globularity: 0.0784061	Sterimol/B1: 2.16187	Sterimol/B2: 2.81225	Sterimol/B3: 5.80787
Sterimol/B4: 8.53425	Sterimol/L: 17.357

Surface and Volume Properties
Accessible surface: 600.865	Positive charged surface: 410.257	Negative charged surface: 190.607	Volume: 332
Hydrophobic surface: 452.138	Hydrophilic surface: 148.727

Pharmacophoric Properties
Hydrogen bond donors: 1	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.