MMsINC Database Search


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MMsINC code: MMs02409151

Type: Neutral
Formula: C₁₀H₇NO₈S₂

SMILES:

S(O)(=O)(=O)c1cc2c(ccc(S(O)(=O)=O)c2)c(O)c1N=O

InChI:

InChI=1/C10H7NO8S2/c12-10-7-2-1-6(20(14,15)16)3-5(7)4-8(9(10)11-13)21(17,18)19/h1-4,12H,(H,14,15,16)(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4382 kcal/mol

Physical Properties
Molecular Weight: 333.297 g/mol	logS: -3.45789	SlogP: 0.3053	Reactive groups: 0

Topological Properties
Globularity: 0.0308786	Sterimol/B1: 2.96412	Sterimol/B2: 3.28493	Sterimol/B3: 3.45378
Sterimol/B4: 6.00299	Sterimol/L: 13.6793

Surface and Volume Properties
Accessible surface: 464.315	Positive charged surface: 161.802	Negative charged surface: 291.441	Volume: 227.5
Hydrophobic surface: 182.591	Hydrophilic surface: 281.724

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 9	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

MMs02409152
NCID-ZINC04808169