MMsINC Database Search


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MMsINC code: MMs02271930

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NC(=O)Nc1c(cccc1C)CC)c1ccc(cc1)C

InChI:

InChI=1/C17H20N2O3S/c1-4-14-7-5-6-13(3)16(14)18-17(20)19-23(21,22)15-10-8-12(2)9-11-15/h5-11H,4H2,1-3H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2901 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -4.78522	SlogP: 3.37621	Reactive groups: 0

Topological Properties
Globularity: 0.142841	Sterimol/B1: 2.52265	Sterimol/B2: 3.0325	Sterimol/B3: 4.78163
Sterimol/B4: 7.71695	Sterimol/L: 14.2199

Surface and Volume Properties
Accessible surface: 551.47	Positive charged surface: 320.85	Negative charged surface: 230.62	Volume: 313.625
Hydrophobic surface: 439.071	Hydrophilic surface: 112.399

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.