MMsINC Database Search


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MMsINC code: MMs00443574

Type: Neutral
Formula: C₁₆H₁₈N₂O₅S₂

SMILES:

s1c(C)c(S(=O)(=O)N(C)C)cc1C(=O)N(C)c1ccccc1C(O)=O

InChI:

InChI=1/C16H18N2O5S2/c1-10-14(25(22,23)17(2)3)9-13(24-10)15(19)18(4)12-8-6-5-7-11(12)16(20)21/h5-9H,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.592 kcal/mol

Physical Properties
Molecular Weight: 382.461 g/mol	logS: -3.2519	SlogP: 2.28162	Reactive groups: 0

Topological Properties
Globularity: 0.160337	Sterimol/B1: 3.17637	Sterimol/B2: 4.21981	Sterimol/B3: 5.07885
Sterimol/B4: 6.91734	Sterimol/L: 13.4751

Surface and Volume Properties
Accessible surface: 562.647	Positive charged surface: 367.589	Negative charged surface: 195.058	Volume: 323.5
Hydrophobic surface: 402.48	Hydrophilic surface: 160.167

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

MMs00443575
ASINEX-ZINC06679533