MMsINC Database Search


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MMsINC code: MMs01454537

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S

SMILES:

S(=O)(=O)(NCC(=O)Nc1c(cccc1C)C)c1cc(C(O)=O)c(cc1)C

InChI:

InChI=1/C18H20N2O5S/c1-11-7-8-14(9-15(11)18(22)23)26(24,25)19-10-16(21)20-17-12(2)5-4-6-13(17)3/h4-9,19H,10H2,1-3H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5662 kcal/mol

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -3.98355	SlogP: 2.22706	Reactive groups: 0

Topological Properties
Globularity: 0.09714	Sterimol/B1: 2.20394	Sterimol/B2: 2.65885	Sterimol/B3: 6.28952
Sterimol/B4: 7.41333	Sterimol/L: 17.4892

Surface and Volume Properties
Accessible surface: 623.143	Positive charged surface: 348.279	Negative charged surface: 274.864	Volume: 334.25
Hydrophobic surface: 424.343	Hydrophilic surface: 198.8

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01454538
ENAMINE-ZINC03456818