MMsINC Database Search


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MMsINC code: MMs01369469

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S

SMILES:

S\1CC(=O)N(CC(=O)Nc2cccc(C)c2C)/C/1=C/C(OCC)=O

InChI:

InChI=1/C17H20N2O4S/c1-4-23-17(22)8-16-19(15(21)10-24-16)9-14(20)18-13-7-5-6-11(2)12(13)3/h5-8H,4,9-10H2,1-3H3,(H,18,20)/b16-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.231 kcal/mol

Physical Properties
Molecular Weight: 348.423 g/mol	logS: -4.79137	SlogP: 2.22184	Reactive groups: 0

Topological Properties
Globularity: 0.0930289	Sterimol/B1: 2.08283	Sterimol/B2: 3.34832	Sterimol/B3: 4.99781
Sterimol/B4: 9.97135	Sterimol/L: 16.2547

Surface and Volume Properties
Accessible surface: 620.432	Positive charged surface: 386.225	Negative charged surface: 234.207	Volume: 322.875
Hydrophobic surface: 450.856	Hydrophilic surface: 169.576

Pharmacophoric Properties
Hydrogen bond donors: 1	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.