MMsINC Database Search


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MMsINC code: MMs00067319

Type: Neutral
Formula: C₁₆H₁₇NO₂S₂

SMILES:

S1CCN(S(=O)(=O)c2ccc(cc2)C)C1c1ccccc1

InChI:

InChI=1/C16H17NO2S2/c1-13-7-9-15(10-8-13)21(18,19)17-11-12-20-16(17)14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6094 kcal/mol

Physical Properties
Molecular Weight: 319.449 g/mol	logS: -4.56171	SlogP: 3.52682	Reactive groups: 0

Topological Properties
Globularity: 0.154386	Sterimol/B1: 3.05229	Sterimol/B2: 3.82888	Sterimol/B3: 4.93024
Sterimol/B4: 6.91732	Sterimol/L: 13.0294

Surface and Volume Properties
Accessible surface: 491.114	Positive charged surface: 275.907	Negative charged surface: 215.208	Volume: 288.625
Hydrophobic surface: 395.83	Hydrophilic surface: 95.284

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.