MMsINC Database Search


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MMsINC code: MMs01516728

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(ccc1)C)C)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C18H20N2O4S/c1-13-5-4-6-16(11-13)19-18(22)12-20(3)25(23,24)17-9-7-15(8-10-17)14(2)21/h4-11H,12H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5572 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -4.08106	SlogP: 2.45682	Reactive groups: 0

Topological Properties
Globularity: 0.154559	Sterimol/B1: 3.4612	Sterimol/B2: 5.19708	Sterimol/B3: 5.829
Sterimol/B4: 7.02696	Sterimol/L: 14.2221

Surface and Volume Properties
Accessible surface: 592.331	Positive charged surface: 358.642	Negative charged surface: 233.689	Volume: 333
Hydrophobic surface: 463.857	Hydrophilic surface: 128.474

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