MMsINC Database Search


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

MMsINC code: MMs00554770

Type: Neutral
Formula: C₁₃H₁₉NO₄S₂

SMILES:

S(=O)(=O)(N(CC)C1CCS(=O)(=O)C1)c1ccc(cc1)C

InChI:

InChI=1/C13H19NO4S2/c1-3-14(12-8-9-19(15,16)10-12)20(17,18)13-6-4-11(2)5-7-13/h4-7,12H,3,8-10H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4051 kcal/mol

Physical Properties
Molecular Weight: 317.43 g/mol	logS: -2.56135	SlogP: 1.19272	Reactive groups: 0

Topological Properties
Globularity: 0.118216	Sterimol/B1: 2.22651	Sterimol/B2: 3.69419	Sterimol/B3: 4.82266
Sterimol/B4: 8.2053	Sterimol/L: 14.1058

Surface and Volume Properties
Accessible surface: 502.708	Positive charged surface: 264.557	Negative charged surface: 238.151	Volume: 275.25
Hydrophobic surface: 357.022	Hydrophilic surface: 145.686

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.