MMsINC Database Search


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MMsINC code: MMs00065791

Type: Neutral
Formula: C₁₇H₁₉NO₃S₂

SMILES:

S1CCN(S(=O)(=O)c2ccc(OCC)cc2)C1c1ccccc1

InChI:

InChI=1/C17H19NO3S2/c1-2-21-15-8-10-16(11-9-15)23(19,20)18-12-13-22-17(18)14-6-4-3-5-7-14/h3-11,17H,2,12-13H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9683 kcal/mol

Physical Properties
Molecular Weight: 349.475 g/mol	logS: -4.46538	SlogP: 3.6171	Reactive groups: 0

Topological Properties
Globularity: 0.109753	Sterimol/B1: 3.13558	Sterimol/B2: 4.48201	Sterimol/B3: 5.06091
Sterimol/B4: 6.22235	Sterimol/L: 14.6644

Surface and Volume Properties
Accessible surface: 535.162	Positive charged surface: 319.965	Negative charged surface: 215.197	Volume: 314
Hydrophobic surface: 409.782	Hydrophilic surface: 125.38

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.