MMsINC Database Search


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MMsINC code: MMs00116536

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.71 kcal/mol

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

Topological Properties
Globularity: 0.148999	Sterimol/B1: 3.23501	Sterimol/B2: 4.07575	Sterimol/B3: 4.59734
Sterimol/B4: 6.39327	Sterimol/L: 14.9724

Surface and Volume Properties
Accessible surface: 569.832	Positive charged surface: 351.43	Negative charged surface: 218.402	Volume: 319.875
Hydrophobic surface: 487.668	Hydrophilic surface: 82.164

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.