MMsINC Database Search


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

MMsINC code: MMs02056725

Type: Neutral
Formula: C₁₃H₁₉NO₅S₂

SMILES:

S(=O)(=O)(N(C)C1CCS(=O)(=O)C1)c1cc(C)c(OC)cc1

InChI:

InChI=1/C13H19NO5S2/c1-10-8-12(4-5-13(10)19-3)21(17,18)14(2)11-6-7-20(15,16)9-11/h4-5,8,11H,6-7,9H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8266 kcal/mol

Physical Properties
Molecular Weight: 333.429 g/mol	logS: -1.97107	SlogP: 0.81122	Reactive groups: 0

Topological Properties
Globularity: 0.124617	Sterimol/B1: 2.16913	Sterimol/B2: 3.7434	Sterimol/B3: 5.20282
Sterimol/B4: 7.03034	Sterimol/L: 15.0357

Surface and Volume Properties
Accessible surface: 527.069	Positive charged surface: 319.618	Negative charged surface: 207.452	Volume: 282.875
Hydrophobic surface: 391.591	Hydrophilic surface: 135.478

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.