MMsINC Database Search


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MMsINC code: MMs03541008

Type: Neutral
Formula: C₁₀H₇N₂O₃S+

SMILES:

S(O)(=O)(=O)c1c2c(cccc2[N+]#N)ccc1

InChI:

InChI=1/C10H6N2O3S/c11-12-8-5-1-3-7-4-2-6-9(10(7)8)16(13,14)15/h1-6H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1498 kcal/mol

Physical Properties
Molecular Weight: 235.243 g/mol	logS: -3.35345	SlogP: 2.00538	Reactive groups: 0

Topological Properties
Globularity: 0.0264635	Sterimol/B1: 2.95161	Sterimol/B2: 3.15363	Sterimol/B3: 4.08549
Sterimol/B4: 6.17108	Sterimol/L: 11.215

Surface and Volume Properties
Accessible surface: 377.063	Positive charged surface: 155.749	Negative charged surface: 210.897	Volume: 186.125
Hydrophobic surface: 237.494	Hydrophilic surface: 139.569

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

MMs03541009
PUBCHEM-ZINC06094927