MMsINC Database Search


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MMsINC code: MMs03788594

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cc(O)ccc1)c1ccc(OC)cc1

InChI:

InChI=1/C17H20N2O4S/c1-23-16-5-7-17(8-6-16)24(21,22)19-11-9-18(10-12-19)14-3-2-4-15(20)13-14/h2-8,13,20H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.508 kcal/mol

Physical Properties
Molecular Weight: 348.423 g/mol	logS: -2.85746	SlogP: 1.9117	Reactive groups: 0

Topological Properties
Globularity: 0.156022	Sterimol/B1: 2.36174	Sterimol/B2: 4.0328	Sterimol/B3: 4.23308
Sterimol/B4: 8.47069	Sterimol/L: 15.2148

Surface and Volume Properties
Accessible surface: 568.511	Positive charged surface: 373.517	Negative charged surface: 194.994	Volume: 315.25
Hydrophobic surface: 437.822	Hydrophilic surface: 130.689

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.