MMsINC Database Search


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

MMsINC code: MMs02105451

Type: Neutral
Formula: C₁₆H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(NC(=O)N(C)C2CCCCC2)cc1

InChI:

InChI=1/C16H25N3O3S/c1-18(2)23(21,22)15-11-9-13(10-12-15)17-16(20)19(3)14-7-5-4-6-8-14/h9-12,14H,4-8H2,1-3H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1018 kcal/mol

Physical Properties
Molecular Weight: 339.46 g/mol	logS: -2.7069	SlogP: 2.7333	Reactive groups: 0

Topological Properties
Globularity: 0.0665637	Sterimol/B1: 2.2817	Sterimol/B2: 3.94999	Sterimol/B3: 4.73784
Sterimol/B4: 5.53153	Sterimol/L: 16.9822

Surface and Volume Properties
Accessible surface: 591.363	Positive charged surface: 435.351	Negative charged surface: 156.012	Volume: 323.625
Hydrophobic surface: 506.237	Hydrophilic surface: 85.126

Pharmacophoric Properties
Hydrogen bond donors: 1	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.