MMsINC Database Search


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

MMsINC code: MMs03675261

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NC1CCCCC1C

InChI:

InChI=1/C16H24N2O3S/c1-12-6-4-5-7-15(12)17-16(19)13-8-10-14(11-9-13)22(20,21)18(2)3/h8-12,15H,4-7H2,1-3H3,(H,17,19)/t12-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0353 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -3.11748	SlogP: 2.2454	Reactive groups: 0

Topological Properties
Globularity: 0.108425	Sterimol/B1: 2.28204	Sterimol/B2: 3.14955	Sterimol/B3: 5.56958
Sterimol/B4: 5.9565	Sterimol/L: 15.4071

Surface and Volume Properties
Accessible surface: 557.514	Positive charged surface: 381.306	Negative charged surface: 176.208	Volume: 311.25
Hydrophobic surface: 452.614	Hydrophilic surface: 104.9

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.