MMsINC Database Search


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

MMsINC code: MMs02612755

Type: Neutral
Formula: C₂₁H₂₅N₃O₃S

SMILES:

S(=O)(=O)(Nc1cc2cc([nH]c2cc1)C(CC)(C)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C21H25N3O3S/c1-5-21(3,4)20-13-15-12-17(8-11-19(15)23-20)24-28(26,27)18-9-6-16(7-10-18)22-14(2)25/h6-13,23-24H,5H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8132 kcal/mol

Physical Properties
Molecular Weight: 399.515 g/mol	logS: -4.97999	SlogP: 4.6147	Reactive groups: 0

Topological Properties
Globularity: 0.0987636	Sterimol/B1: 3.58663	Sterimol/B2: 4.56018	Sterimol/B3: 4.58872
Sterimol/B4: 7.92459	Sterimol/L: 16.2162

Surface and Volume Properties
Accessible surface: 663.912	Positive charged surface: 394.206	Negative charged surface: 264.857	Volume: 376.5
Hydrophobic surface: 466.891	Hydrophilic surface: 197.021

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.