MMsINC Database Search


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MMsINC code: MMs02774555

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1cc(ccc1)C(=O)C)C)c1ccccc1)C

InChI:

InChI=1/C18H20N2O4S/c1-13(20(25(3,23)24)17-10-5-4-6-11-17)18(22)19-16-9-7-8-15(12-16)14(2)21/h4-13H,1-3H3,(H,19,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.72 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -3.93435	SlogP: 2.6824	Reactive groups: 0

Topological Properties
Globularity: 0.177815	Sterimol/B1: 2.13924	Sterimol/B2: 4.04217	Sterimol/B3: 6.91373
Sterimol/B4: 6.91707	Sterimol/L: 14.2587

Surface and Volume Properties
Accessible surface: 588.428	Positive charged surface: 313.265	Negative charged surface: 275.163	Volume: 331.375
Hydrophobic surface: 452.765	Hydrophilic surface: 135.663

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.