MMsINC Database Search


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MMsINC code: MMs00010799

Type: Ionized
Formula: C₉H₆NO₃S-

SMILES:

S(=O)(=O)([O-])c1c2c(ccc1)cncc2

InChI:

InChI=1/C9H7NO3S/c11-14(12,13)9-3-1-2-7-6-10-5-4-8(7)9/h1-6H,(H,11,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1111 kcal/mol

Physical Properties
Molecular Weight: 208.217 g/mol	logS: -2.12621	SlogP: 1.1389	Reactive groups: 0

Topological Properties
Globularity: 0.0370546	Sterimol/B1: 2.48911	Sterimol/B2: 3.04759	Sterimol/B3: 3.04814
Sterimol/B4: 6.40551	Sterimol/L: 10.3918

Surface and Volume Properties
Accessible surface: 352.145	Positive charged surface: 158.8	Negative charged surface: 183.049	Volume: 169.25
Hydrophobic surface: 229.095	Hydrophilic surface: 123.05

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00010798
ACROSORGANICS-ZINC01681255