MMsINC Database Search


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MMsINC code: MMs00084749

Type: Neutral
Formula: C₁₇H₁₉NO₃S₂

SMILES:

S1CCN(S(=O)(=O)c2ccc(cc2)C)C1c1ccc(OC)cc1

InChI:

InChI=1/C17H19NO3S2/c1-13-3-9-16(10-4-13)23(19,20)18-11-12-22-17(18)14-5-7-15(21-2)8-6-14/h3-10,17H,11-12H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7192 kcal/mol

Physical Properties
Molecular Weight: 349.475 g/mol	logS: -4.61209	SlogP: 3.53542	Reactive groups: 0

Topological Properties
Globularity: 0.103538	Sterimol/B1: 2.69316	Sterimol/B2: 4.30708	Sterimol/B3: 4.31015
Sterimol/B4: 7.22483	Sterimol/L: 17.0617

Surface and Volume Properties
Accessible surface: 567.531	Positive charged surface: 345.367	Negative charged surface: 222.164	Volume: 317.75
Hydrophobic surface: 474.575	Hydrophilic surface: 92.956

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.