MMsINC Database Search


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MMsINC code: MMs00084746

Type: Neutral
Formula: C₁₆H₁₇NO₃S₂

SMILES:

S1CCN(S(=O)(=O)c2ccccc2)C1c1ccc(OC)cc1

InChI:

InChI=1/C16H17NO3S2/c1-20-14-9-7-13(8-10-14)16-17(11-12-21-16)22(18,19)15-5-3-2-4-6-15/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)=49.3758 kcal/mol

Physical Properties
Molecular Weight: 335.448 g/mol	logS: -4.13817	SlogP: 3.227	Reactive groups: 0

Topological Properties
Globularity: 0.132393	Sterimol/B1: 3.05994	Sterimol/B2: 3.88297	Sterimol/B3: 5.48862
Sterimol/B4: 6.37643	Sterimol/L: 15.9689

Surface and Volume Properties
Accessible surface: 542.732	Positive charged surface: 320.606	Negative charged surface: 222.126	Volume: 302.75
Hydrophobic surface: 450.632	Hydrophilic surface: 92.1

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.