MMsINC Database Search


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MMsINC code: MMs02408007

Type: Neutral
Formula: C₁₂H₁₇NO₂S₂

SMILES:

S(=O)(=O)(N=S1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C12H17NO2S2/c1-11-5-7-12(8-6-11)17(14,15)13-16-9-3-2-4-10-16/h5-8H,2-4,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3609 kcal/mol

Physical Properties
Molecular Weight: 271.405 g/mol	logS: -3.73138	SlogP: 2.77462	Reactive groups: 0

Topological Properties
Globularity: 0.0813752	Sterimol/B1: 2.48603	Sterimol/B2: 3.71015	Sterimol/B3: 3.94494
Sterimol/B4: 5.4705	Sterimol/L: 15.206

Surface and Volume Properties
Accessible surface: 484.683	Positive charged surface: 297.172	Negative charged surface: 187.511	Volume: 247.75
Hydrophobic surface: 415.751	Hydrophilic surface: 68.932

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 1
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.