MMsINC Database Search


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MMsINC code: MMs00126674

Type: Neutral
Formula: C₁₃H₂₀N₂O₄S₂

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1ccc(NS(=O)(=O)C)cc1

InChI:

InChI=1/C13H20N2O4S2/c1-11-7-9-15(10-8-11)21(18,19)13-5-3-12(4-6-13)14-20(2,16)17/h3-6,11,14H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9359 kcal/mol

Physical Properties
Molecular Weight: 332.445 g/mol	logS: -2.40579	SlogP: 1.4787	Reactive groups: 0

Topological Properties
Globularity: 0.0577979	Sterimol/B1: 3.10377	Sterimol/B2: 3.57508	Sterimol/B3: 3.86307
Sterimol/B4: 4.65213	Sterimol/L: 16.7076

Surface and Volume Properties
Accessible surface: 537.209	Positive charged surface: 323.257	Negative charged surface: 213.952	Volume: 287.125
Hydrophobic surface: 369.247	Hydrophilic surface: 167.962

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.