MMsINC Database Search


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MMsINC code: MMs02414322

Type: Ionized
Formula: C₁₂H₉N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(N=C2C=CC(=O)C=C2)cc1

InChI:

InChI=1/C12H9N2O3S/c13-18(16,17)12-7-3-10(4-8-12)14-9-1-5-11(15)6-2-9/h1-8H,(H-,13,16,17)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1567 kcal/mol

Physical Properties
Molecular Weight: 261.281 g/mol	logS: -3.58335	SlogP: 1.4258	Reactive groups: 1

Topological Properties
Globularity: 0.0915882	Sterimol/B1: 2.43033	Sterimol/B2: 3.11496	Sterimol/B3: 4.82061
Sterimol/B4: 4.87166	Sterimol/L: 14.7461

Surface and Volume Properties
Accessible surface: 453.061	Positive charged surface: 188.156	Negative charged surface: 264.905	Volume: 224.25
Hydrophobic surface: 282.368	Hydrophilic surface: 170.693

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02414321
NCID-ZINC04897307