MMsINC Database Search


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

MMsINC code: MMs01814678

Type: Neutral
Formula: C₂₀H₂₅NO₃S₂

SMILES:

S1CCN(S(=O)(=O)c2ccc(OCCCC)cc2)C1c1ccc(cc1)C

InChI:

InChI=1/C20H25NO3S2/c1-3-4-14-24-18-9-11-19(12-10-18)26(22,23)21-13-15-25-20(21)17-7-5-16(2)6-8-17/h5-12,20H,3-4,13-15H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9316 kcal/mol

Physical Properties
Molecular Weight: 391.556 g/mol	logS: -5.65629	SlogP: 4.70572	Reactive groups: 0

Topological Properties
Globularity: 0.0444423	Sterimol/B1: 3.78542	Sterimol/B2: 4.08991	Sterimol/B3: 4.51115
Sterimol/B4: 6.23534	Sterimol/L: 21.2496

Surface and Volume Properties
Accessible surface: 663.999	Positive charged surface: 415.356	Negative charged surface: 248.643	Volume: 372
Hydrophobic surface: 550.779	Hydrophilic surface: 113.22

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

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.