MMsINC Database Search


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

MMsINC code: MMs03831897

Type: Neutral
Formula: C₁₅H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCCCC)CC)c1ccc(cc1)C

InChI:

InChI=1/C15H24N2O3S/c1-4-6-11-16-15(18)12-17(5-2)21(19,20)14-9-7-13(3)8-10-14/h7-10H,4-6,11-12H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3039 kcal/mol

Physical Properties
Molecular Weight: 312.434 g/mol	logS: -3.31634	SlogP: 1.92192	Reactive groups: 0

Topological Properties
Globularity: 0.0899226	Sterimol/B1: 3.09213	Sterimol/B2: 4.47695	Sterimol/B3: 6.31004
Sterimol/B4: 6.52381	Sterimol/L: 14.5271

Surface and Volume Properties
Accessible surface: 574.207	Positive charged surface: 388.792	Negative charged surface: 185.414	Volume: 308.875
Hydrophobic surface: 443.516	Hydrophilic surface: 130.691

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.