MMsINC Database Search


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MMsINC code: MMs01673704

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S

SMILES:

S(=O)(=O)(NCCC(=O)NCc1cc2OCOc2cc1)c1ccc(cc1)C

InChI:

InChI=1/C18H20N2O5S/c1-13-2-5-15(6-3-13)26(22,23)20-9-8-18(21)19-11-14-4-7-16-17(10-14)25-12-24-16/h2-7,10,20H,8-9,11-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9599 kcal/mol

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -3.47427	SlogP: 1.97492	Reactive groups: 0

Topological Properties
Globularity: 0.0400121	Sterimol/B1: 2.25106	Sterimol/B2: 3.48229	Sterimol/B3: 3.57905
Sterimol/B4: 7.66571	Sterimol/L: 20.7425

Surface and Volume Properties
Accessible surface: 652.207	Positive charged surface: 395.91	Negative charged surface: 256.296	Volume: 336
Hydrophobic surface: 462.534	Hydrophilic surface: 189.673

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.