MMsINC Database Search


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MMsINC code: MMs00443500

Type: Ionized
Formula: C₁₅H₁₅N₂O₅S₂-

SMILES:

s1c(C)c(S(=O)(=O)N(C)C)cc1C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H16N2O5S2/c1-9-13(24(21,22)17(2)3)8-12(23-9)14(18)16-11-7-5-4-6-10(11)15(19)20/h4-8H,1-3H3,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.821 kcal/mol

Physical Properties
Molecular Weight: 367.426 g/mol	logS: -3.61834	SlogP: 0.92262	Reactive groups: 0

Topological Properties
Globularity: 0.0365771	Sterimol/B1: 2.25794	Sterimol/B2: 2.67666	Sterimol/B3: 4.73522
Sterimol/B4: 6.9387	Sterimol/L: 16.5254

Surface and Volume Properties
Accessible surface: 555.947	Positive charged surface: 294.981	Negative charged surface: 260.966	Volume: 308.875
Hydrophobic surface: 390.511	Hydrophilic surface: 165.436

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00443499
ASINEX-ZINC06679440