MMsINC Database Search


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MMsINC code: MMs03174002

Type: Neutral
Formula: C₁₄H₂₂N₂O₄S₂

SMILES:

S(=O)(=O)(N1CCCCC1CC)c1ccc(NS(=O)(=O)C)cc1

InChI:

InChI=1/C14H22N2O4S2/c1-3-13-6-4-5-11-16(13)22(19,20)14-9-7-12(8-10-14)15-21(2,17)18/h7-10,13,15H,3-6,11H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1712 kcal/mol

Physical Properties
Molecular Weight: 346.472 g/mol	logS: -2.41955	SlogP: 2.0113	Reactive groups: 0

Topological Properties
Globularity: 0.138038	Sterimol/B1: 2.34189	Sterimol/B2: 3.44633	Sterimol/B3: 5.10688
Sterimol/B4: 7.58676	Sterimol/L: 14.2305

Surface and Volume Properties
Accessible surface: 530.517	Positive charged surface: 322.432	Negative charged surface: 208.086	Volume: 300.625
Hydrophobic surface: 365.754	Hydrophilic surface: 164.763

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.