MMsINC Database Search


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MMsINC code: MMs01312866

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N(CC(OCC(=O)Nc1ccccc1)=O)C)c1ccc(cc1)C

InChI:

InChI=1/C18H20N2O5S/c1-14-8-10-16(11-9-14)26(23,24)20(2)12-18(22)25-13-17(21)19-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6679 kcal/mol

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -4.17696	SlogP: 1.79742	Reactive groups: 1

Topological Properties
Globularity: 0.0643559	Sterimol/B1: 1.97358	Sterimol/B2: 3.49385	Sterimol/B3: 4.18176
Sterimol/B4: 9.60806	Sterimol/L: 17.3178

Surface and Volume Properties
Accessible surface: 637.002	Positive charged surface: 383.906	Negative charged surface: 253.096	Volume: 342.5
Hydrophobic surface: 503.147	Hydrophilic surface: 133.855

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.