MMsINC Database Search


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MMsINC code: MMs00157101

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C18H20N2O5S/c1-3-20(4-2)26(24,25)16-7-5-6-14(12-16)17(21)19-15-10-8-13(9-11-15)18(22)23/h5-12H,3-4H2,1-2H3,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3328 kcal/mol

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -3.89225	SlogP: 2.6676	Reactive groups: 0

Topological Properties
Globularity: 0.0501825	Sterimol/B1: 2.36562	Sterimol/B2: 2.48855	Sterimol/B3: 5.4024
Sterimol/B4: 7.44401	Sterimol/L: 19.7327

Surface and Volume Properties
Accessible surface: 612.135	Positive charged surface: 343.84	Negative charged surface: 268.296	Volume: 338.25
Hydrophobic surface: 386.925	Hydrophilic surface: 225.21

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00157102
ASINEX-ZINC00754870