MMsINC Database Search


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MMsINC code: MMs01002879

Type: Neutral
Formula: C₁₉H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(C(C(=O)NCc1ccccc1)C)c1ccc(OCC)cc1)C

InChI:

InChI=1/C19H24N2O4S/c1-4-25-18-12-10-17(11-13-18)21(26(3,23)24)15(2)19(22)20-14-16-8-6-5-7-9-16/h5-13,15H,4,14H2,1-3H3,(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7795 kcal/mol

Physical Properties
Molecular Weight: 376.477 g/mol	logS: -3.94371	SlogP: 2.8226	Reactive groups: 0

Topological Properties
Globularity: 0.0956954	Sterimol/B1: 2.34781	Sterimol/B2: 3.42281	Sterimol/B3: 5.04801
Sterimol/B4: 9.7981	Sterimol/L: 17.9685

Surface and Volume Properties
Accessible surface: 652.186	Positive charged surface: 390.331	Negative charged surface: 261.855	Volume: 358
Hydrophobic surface: 517.288	Hydrophilic surface: 134.898

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.