MMsINC Database Search


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MMsINC code: MMs00199087

Type: Neutral
Formula: C₁₇H₁₉NO₄S₂

SMILES:

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

InChI:

InChI=1/C17H19NO4S2/c1-21-14-5-3-13(4-6-14)17-18(11-12-23-17)24(19,20)16-9-7-15(22-2)8-10-16/h3-10,17H,11-12H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.484 kcal/mol

Physical Properties
Molecular Weight: 365.474 g/mol	logS: -4.18855	SlogP: 3.2356	Reactive groups: 0

Topological Properties
Globularity: 0.102821	Sterimol/B1: 2.96052	Sterimol/B2: 3.08261	Sterimol/B3: 5.69933
Sterimol/B4: 7.13432	Sterimol/L: 17.6386

Surface and Volume Properties
Accessible surface: 587.441	Positive charged surface: 383.797	Negative charged surface: 203.645	Volume: 325.375
Hydrophobic surface: 482.607	Hydrophilic surface: 104.834

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.