MMsINC Database Search


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

MMsINC code: MMs01009556

Type: Neutral
Formula: C₁₉H₂₉N₃O₄S

SMILES:

S(=O)(=O)(N1CCC(NC(=O)N2CCCCCC2)CC1)c1ccc(OC)cc1

InChI:

InChI=1/C19H29N3O4S/c1-26-17-6-8-18(9-7-17)27(24,25)22-14-10-16(11-15-22)20-19(23)21-12-4-2-3-5-13-21/h6-9,16H,2-5,10-15H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.406 kcal/mol

Physical Properties
Molecular Weight: 395.524 g/mol	logS: -2.76492	SlogP: 2.4339	Reactive groups: 0

Topological Properties
Globularity: 0.114806	Sterimol/B1: 2.55454	Sterimol/B2: 3.41663	Sterimol/B3: 4.77184
Sterimol/B4: 9.2438	Sterimol/L: 15.6667

Surface and Volume Properties
Accessible surface: 641.459	Positive charged surface: 466.609	Negative charged surface: 174.85	Volume: 373.125
Hydrophobic surface: 544.396	Hydrophilic surface: 97.063

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.