MMsINC Database Search


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

MMsINC code: MMs00205052

Type: Neutral
Formula: C₂₁H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ncccc1)c1cc(ccc1)C)c1ccccc1

InChI:

InChI=1/C21H21N3O3S/c1-17-8-7-10-19(14-17)24(28(26,27)20-11-3-2-4-12-20)16-21(25)23-15-18-9-5-6-13-22-18/h2-14H,15-16H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.079 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -4.43147	SlogP: 3.16812	Reactive groups: 0

Topological Properties
Globularity: 0.0577991	Sterimol/B1: 2.22158	Sterimol/B2: 2.53455	Sterimol/B3: 4.83078
Sterimol/B4: 10.7601	Sterimol/L: 17.4577

Surface and Volume Properties
Accessible surface: 661.001	Positive charged surface: 380.564	Negative charged surface: 280.438	Volume: 369
Hydrophobic surface: 555.233	Hydrophilic surface: 105.768

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.