MMsINC Database Search


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MMsINC code: MMs03021144

Type: Ionized
Formula: C₁₃H₉N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1cc2c(noc2-c2ccccc2)cc1

InChI:

InChI=1/C13H9N2O3S/c14-19(16,17)10-6-7-12-11(8-10)13(18-15-12)9-4-2-1-3-5-9/h1-8H,(H-,14,16,17)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7534 kcal/mol

Physical Properties
Molecular Weight: 273.292 g/mol	logS: -4.52409	SlogP: 2.4664	Reactive groups: 0

Topological Properties
Globularity: 0.0430478	Sterimol/B1: 2.86653	Sterimol/B2: 3.21626	Sterimol/B3: 3.51418
Sterimol/B4: 5.95832	Sterimol/L: 13.3791

Surface and Volume Properties
Accessible surface: 456.086	Positive charged surface: 181.474	Negative charged surface: 269.884	Volume: 233.25
Hydrophobic surface: 312.019	Hydrophilic surface: 144.067

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03021143
PUBCHEM-ZINC03609045