MMsINC Database Search


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MMsINC code: MMs00116535

Type: Neutral
Formula: C₁₇H₁₉NO₃S₂

SMILES:

S1CCN(S(=O)(=O)c2ccc(cc2)C)C1c1ccccc1OC

InChI:

InChI=1/C17H19NO3S2/c1-13-7-9-14(10-8-13)23(19,20)18-11-12-22-17(18)15-5-3-4-6-16(15)21-2/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)=52.5068 kcal/mol

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

Topological Properties
Globularity: 0.147403	Sterimol/B1: 3.30922	Sterimol/B2: 3.98535	Sterimol/B3: 4.67174
Sterimol/B4: 6.36213	Sterimol/L: 15.0177

Surface and Volume Properties
Accessible surface: 566.14	Positive charged surface: 350.911	Negative charged surface: 215.229	Volume: 318.625
Hydrophobic surface: 484.416	Hydrophilic surface: 81.724

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.