MMsINC Database Search


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MMsINC code: MMs03162336

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)c1ccc(cc1)CCC(=O)N

InChI:

InChI=1/C17H20N2O3S/c1-13(15-5-3-2-4-6-15)19-23(21,22)16-10-7-14(8-11-16)9-12-17(18)20/h2-8,10-11,13,19H,9,12H2,1H3,(H2,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9492 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -3.51348	SlogP: 2.23947	Reactive groups: 0

Topological Properties
Globularity: 0.0917811	Sterimol/B1: 2.3998	Sterimol/B2: 3.52175	Sterimol/B3: 5.44238
Sterimol/B4: 7.06392	Sterimol/L: 16.4747

Surface and Volume Properties
Accessible surface: 584.838	Positive charged surface: 334.512	Negative charged surface: 250.326	Volume: 309.75
Hydrophobic surface: 385.577	Hydrophilic surface: 199.261

Pharmacophoric Properties
Hydrogen bond donors: 2	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.