MMsINC Database Search


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MMsINC code: MMs03812655

Type: Neutral
Formula: C₁₄H₁₇NO₂S₂

SMILES:

s1cccc1S(=O)(=O)N(Cc1cc(ccc1)C)CC

InChI:

InChI=1/C14H17NO2S2/c1-3-15(11-13-7-4-6-12(2)10-13)19(16,17)14-8-5-9-18-14/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6118 kcal/mol

Physical Properties
Molecular Weight: 295.427 g/mol	logS: -3.83248	SlogP: 3.53372	Reactive groups: 0

Topological Properties
Globularity: 0.071464	Sterimol/B1: 2.53541	Sterimol/B2: 3.00199	Sterimol/B3: 4.45059
Sterimol/B4: 7.31483	Sterimol/L: 15.2318

Surface and Volume Properties
Accessible surface: 501.21	Positive charged surface: 260.584	Negative charged surface: 240.627	Volume: 275.25
Hydrophobic surface: 428.601	Hydrophilic surface: 72.609

Pharmacophoric Properties
Hydrogen bond donors: 0	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.