MMsINC Database Search


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MMsINC code: MMs02625558

Type: Neutral
Formula: C₁₄H₂₀N₂O₃S₂

SMILES:

S(C)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1

InChI:

InChI=1/C14H20N2O3S2/c1-20-12-7-9-13(10-8-12)21(18,19)16-14(17)15-11-5-3-2-4-6-11/h7-11H,2-6H2,1H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-25.4868 kcal/mol

Physical Properties
Molecular Weight: 328.457 g/mol	logS: -4.14382	SlogP: 2.7291	Reactive groups: 0

Topological Properties
Globularity: 0.0753058	Sterimol/B1: 2.38007	Sterimol/B2: 3.69148	Sterimol/B3: 3.96645
Sterimol/B4: 9.02685	Sterimol/L: 14.9556

Surface and Volume Properties
Accessible surface: 557.926	Positive charged surface: 330.89	Negative charged surface: 227.036	Volume: 295.875
Hydrophobic surface: 395.132	Hydrophilic surface: 162.794

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.