MMsINC Database Search


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MMsINC code: MMs00444298

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S₂

SMILES:

s1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1cc(ccc1C)C(O)=O

InChI:

InChI=1/C18H20N2O5S2/c1-12-5-6-13(18(22)23)9-15(12)19-17(21)16-10-14(11-26-16)27(24,25)20-7-3-2-4-8-20/h5-6,9-11H,2-4,7-8H2,1H3,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1995 kcal/mol

Physical Properties
Molecular Weight: 408.499 g/mol	logS: -3.95912	SlogP: 3.18162	Reactive groups: 0

Topological Properties
Globularity: 0.0530186	Sterimol/B1: 2.13386	Sterimol/B2: 2.90594	Sterimol/B3: 5.38781
Sterimol/B4: 8.09772	Sterimol/L: 17.8915

Surface and Volume Properties
Accessible surface: 636.698	Positive charged surface: 356.788	Negative charged surface: 279.91	Volume: 350.875
Hydrophobic surface: 455.645	Hydrophilic surface: 181.053

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

MMs00444299
ASINEX-ZINC06680499