MMsINC Database Search


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MMsINC code: MMs01063677

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NCc1oc(cc1)C)c1cc2CC(N(c2cc1)C(=O)C)C

InChI:

InChI=1/C17H20N2O4S/c1-11-8-14-9-16(6-7-17(14)19(11)13(3)20)24(21,22)18-10-15-5-4-12(2)23-15/h4-7,9,11,18H,8,10H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7151 kcal/mol

Physical Properties
Molecular Weight: 348.423 g/mol	logS: -3.67026	SlogP: 2.63039	Reactive groups: 0

Topological Properties
Globularity: 0.0820361	Sterimol/B1: 3.36616	Sterimol/B2: 3.81939	Sterimol/B3: 4.17639
Sterimol/B4: 6.63733	Sterimol/L: 18.064

Surface and Volume Properties
Accessible surface: 595.031	Positive charged surface: 336.722	Negative charged surface: 258.309	Volume: 316.875
Hydrophobic surface: 443.899	Hydrophilic surface: 151.132

Pharmacophoric Properties
Hydrogen bond donors: 1	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.