MMsINC Database Search


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

MMsINC code: MMs02056443

Type: Neutral
Formula: C₁₃H₁₈N₂O₅S₂

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NC1CCS(=O)(=O)C1

InChI:

InChI=1/C13H18N2O5S2/c1-15(2)22(19,20)12-5-3-10(4-6-12)13(16)14-11-7-8-21(17,18)9-11/h3-6,11H,7-9H2,1-2H3,(H,14,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6859 kcal/mol

Physical Properties
Molecular Weight: 346.428 g/mol	logS: -1.90635	SlogP: -0.1462	Reactive groups: 0

Topological Properties
Globularity: 0.0530656	Sterimol/B1: 1.969	Sterimol/B2: 3.31136	Sterimol/B3: 4.28945
Sterimol/B4: 6.07774	Sterimol/L: 17.1159

Surface and Volume Properties
Accessible surface: 553.955	Positive charged surface: 325.469	Negative charged surface: 228.486	Volume: 291.125
Hydrophobic surface: 386.122	Hydrophilic surface: 167.833

Pharmacophoric Properties
Hydrogen bond donors: 1	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.