MMsINC Database Search


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MMsINC code: MMs03381358

Type: Neutral
Formula: C₁₁H₁₇NO₂S₂

SMILES:

s1cccc1S(=O)(=O)NCC1CCCCC1

InChI:

InChI=1/C11H17NO2S2/c13-16(14,11-7-4-8-15-11)12-9-10-5-2-1-3-6-10/h4,7-8,10,12H,1-3,5-6,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.8673 kcal/mol

Physical Properties
Molecular Weight: 259.394 g/mol	logS: -3.36224	SlogP: 2.6067	Reactive groups: 0

Topological Properties
Globularity: 0.146827	Sterimol/B1: 2.80188	Sterimol/B2: 3.44596	Sterimol/B3: 5.32472
Sterimol/B4: 5.39713	Sterimol/L: 13.2519

Surface and Volume Properties
Accessible surface: 460.996	Positive charged surface: 264.013	Negative charged surface: 196.983	Volume: 235.375
Hydrophobic surface: 383.387	Hydrophilic surface: 77.609

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.