MMsINC Database Search


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MMsINC code: MMs02934885

Type: Neutral
Formula: C₁₆H₁₇NO₂S₂

SMILES:

S(C)c1ccc(S(=O)(=O)N2c3c(CC2C)cccc3)cc1

InChI:

InChI=1/C16H17NO2S2/c1-12-11-13-5-3-4-6-16(13)17(12)21(18,19)15-9-7-14(20-2)8-10-15/h3-10,12H,11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1195 kcal/mol

Physical Properties
Molecular Weight: 319.449 g/mol	logS: -4.65478	SlogP: 3.54837	Reactive groups: 0

Topological Properties
Globularity: 0.132035	Sterimol/B1: 2.34655	Sterimol/B2: 3.8961	Sterimol/B3: 4.35078
Sterimol/B4: 8.04723	Sterimol/L: 14.6849

Surface and Volume Properties
Accessible surface: 522.55	Positive charged surface: 270.805	Negative charged surface: 251.745	Volume: 292.25
Hydrophobic surface: 416.593	Hydrophilic surface: 105.957

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.