MMsINC Database Search


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MMsINC code: MMs00894357

Type: Neutral
Formula: C₁₉H₂₄N₂O₄S

SMILES:

S(=O)(=O)(NC(CC)C(=O)NCc1ccc(cc1)C)c1ccc(OC)cc1

InChI:

InChI=1/C19H24N2O4S/c1-4-18(19(22)20-13-15-7-5-14(2)6-8-15)21-26(23,24)17-11-9-16(25-3)10-12-17/h5-12,18,21H,4,13H2,1-3H3,(H,20,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5112 kcal/mol

Physical Properties
Molecular Weight: 376.477 g/mol	logS: -4.21661	SlogP: 2.64332	Reactive groups: 0

Topological Properties
Globularity: 0.102507	Sterimol/B1: 2.41908	Sterimol/B2: 2.44533	Sterimol/B3: 5.37448
Sterimol/B4: 11.5142	Sterimol/L: 15.5864

Surface and Volume Properties
Accessible surface: 649.681	Positive charged surface: 408.899	Negative charged surface: 240.782	Volume: 358.875
Hydrophobic surface: 517.399	Hydrophilic surface: 132.282

Pharmacophoric Properties
Hydrogen bond donors: 2	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.