MMsINC Database Search


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MMsINC code: MMs00272146

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCCOC)c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C18H22N2O4S/c1-15-8-10-16(11-9-15)20(14-18(21)19-12-13-24-2)25(22,23)17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2619 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -3.91143	SlogP: 1.95292	Reactive groups: 0

Topological Properties
Globularity: 0.115778	Sterimol/B1: 2.16741	Sterimol/B2: 3.29122	Sterimol/B3: 4.77272
Sterimol/B4: 11.6934	Sterimol/L: 16.1909

Surface and Volume Properties
Accessible surface: 640.293	Positive charged surface: 423.139	Negative charged surface: 217.154	Volume: 342
Hydrophobic surface: 548.608	Hydrophilic surface: 91.685

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.