MMsINC Database Search


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MMsINC code: MMs00894373

Type: Neutral
Formula: C₁₉H₂₄N₂O₄S

SMILES:

S(=O)(=O)(NC(CC)C(=O)NCCc1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C19H24N2O4S/c1-3-18(19(22)20-14-13-15-7-5-4-6-8-15)21-26(23,24)17-11-9-16(25-2)10-12-17/h4-12,18,21H,3,13-14H2,1-2H3,(H,20,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5907 kcal/mol

Physical Properties
Molecular Weight: 376.477 g/mol	logS: -3.80416	SlogP: 2.11097	Reactive groups: 0

Topological Properties
Globularity: 0.103636	Sterimol/B1: 2.44629	Sterimol/B2: 2.5523	Sterimol/B3: 5.15725
Sterimol/B4: 11.7057	Sterimol/L: 15.6708

Surface and Volume Properties
Accessible surface: 654.282	Positive charged surface: 410.567	Negative charged surface: 243.715	Volume: 357.5
Hydrophobic surface: 526.693	Hydrophilic surface: 127.589

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.