MMsINC Database Search


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MMsINC code: MMs02512164

Type: Neutral
Formula: C₁₀H₇NO₅S

SMILES:

S(O)(=O)(=O)c1cc(C=O)c(O)c2ncccc12

InChI:

InChI=1/C10H7NO5S/c12-5-6-4-8(17(14,15)16)7-2-1-3-11-9(7)10(6)13/h1-5,13H,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8268 kcal/mol

Physical Properties
Molecular Weight: 253.234 g/mol	logS: -1.66765	SlogP: 0.4339	Reactive groups: 1

Topological Properties
Globularity: 0.0355796	Sterimol/B1: 2.5642	Sterimol/B2: 3.23877	Sterimol/B3: 3.96435
Sterimol/B4: 6.53152	Sterimol/L: 11.5139

Surface and Volume Properties
Accessible surface: 402.892	Positive charged surface: 212.844	Negative charged surface: 184.512	Volume: 193.75
Hydrophobic surface: 169.458	Hydrophilic surface: 233.434

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02512165
NCID-ZINC05940299