MMsINC Database Search


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

MMsINC code: MMs00206485

Type: Neutral
Formula: C₂₃H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ncccc1)c1cc(ccc1C)C)c1ccc(cc1)C

InChI:

InChI=1/C23H25N3O3S/c1-17-8-11-21(12-9-17)30(28,29)26(22-14-18(2)7-10-19(22)3)16-23(27)25-15-20-6-4-5-13-24-20/h4-14H,15-16H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.355 kcal/mol

Physical Properties
Molecular Weight: 423.537 g/mol	logS: -5.06586	SlogP: 3.78496	Reactive groups: 0

Topological Properties
Globularity: 0.0816936	Sterimol/B1: 2.36672	Sterimol/B2: 3.42474	Sterimol/B3: 4.90314
Sterimol/B4: 10.7082	Sterimol/L: 18.2673

Surface and Volume Properties
Accessible surface: 700.928	Positive charged surface: 434.386	Negative charged surface: 266.542	Volume: 402.75
Hydrophobic surface: 598.992	Hydrophilic surface: 101.936

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.