MMsINC Database Search


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MMsINC code: MMs00444257

Type: Neutral
Formula: C₁₃H₂₂N₂O₃S₂

SMILES:

s1cc(S(=O)(=O)N(CC)CC)cc1C(=O)NC(CC)C

InChI:

InChI=1/C13H22N2O3S2/c1-5-10(4)14-13(16)12-8-11(9-19-12)20(17,18)15(6-2)7-3/h8-10H,5-7H2,1-4H3,(H,14,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.1222 kcal/mol

Physical Properties
Molecular Weight: 318.462 g/mol	logS: -2.76185	SlogP: 2.3069	Reactive groups: 0

Topological Properties
Globularity: 0.0914919	Sterimol/B1: 2.48504	Sterimol/B2: 2.54131	Sterimol/B3: 5.03325
Sterimol/B4: 5.97094	Sterimol/L: 15.9196

Surface and Volume Properties
Accessible surface: 551.129	Positive charged surface: 321.115	Negative charged surface: 230.014	Volume: 298.25
Hydrophobic surface: 380.663	Hydrophilic surface: 170.466

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.