MMsINC Database Search


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MMsINC code: MMs02824915

Type: Neutral
Formula: C₁₀H₉NO₆S₂

SMILES:

S(O)(=O)(=O)c1c2c(ccc(S(O)(=O)=O)c2)c(N)cc1

InChI:

InChI=1/C10H9NO6S2/c11-9-3-4-10(19(15,16)17)8-5-6(18(12,13)14)1-2-7(8)9/h1-5H,11H2,(H,12,13,14)(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7888 kcal/mol

Physical Properties
Molecular Weight: 303.315 g/mol	logS: -3.08378	SlogP: -0.216	Reactive groups: 0

Topological Properties
Globularity: 0.0427164	Sterimol/B1: 3.03791	Sterimol/B2: 3.24225	Sterimol/B3: 3.24316
Sterimol/B4: 7.53518	Sterimol/L: 11.8995

Surface and Volume Properties
Accessible surface: 442.379	Positive charged surface: 178.065	Negative charged surface: 253.243	Volume: 219.125
Hydrophobic surface: 159.652	Hydrophilic surface: 282.727

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 6	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

MMs02824916
PUBCHEM-ZINC01848636