MMsINC Database Search


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MMsINC code: MMs02589709

Type: Ionized
Formula: C₁₁H₁₁N₂O₅S₂-

SMILES:

S(=O)(=O)(N)c1c2c(cc(S(=O)([O-])=[NH])cc2)ccc1OC

InChI:

InChI=1/C11H11N2O5S2/c1-18-10-5-2-7-6-8(19(12,14)15)3-4-9(7)11(10)20(13,16)17/h2-6H,1H3,(H3-,12,13,14,15,16,17)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5075 kcal/mol

Physical Properties
Molecular Weight: 315.35 g/mol	logS: -3.79075	SlogP: 0.4674	Reactive groups: 0

Topological Properties
Globularity: 0.0394915	Sterimol/B1: 3.04994	Sterimol/B2: 3.07033	Sterimol/B3: 3.17122
Sterimol/B4: 6.19861	Sterimol/L: 14.1641

Surface and Volume Properties
Accessible surface: 480.266	Positive charged surface: 212.59	Negative charged surface: 256.275	Volume: 247.875
Hydrophobic surface: 263.077	Hydrophilic surface: 217.189

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

MMs02589708
OTAVA-ZINC05234710