MMsINC Database Search


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MMsINC code: MMs02382306

Type: Ionized
Formula: C₁₁H₉N₄O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(N=NC2=CC=CNC2=O)cc1

InChI:

InChI=1/C11H10N4O3S/c12-19(17,18)9-5-3-8(4-6-9)14-15-10-2-1-7-13-11(10)16/h1-7H,(H3,12,13,14,16,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7546 kcal/mol

Physical Properties
Molecular Weight: 277.284 g/mol	logS: -2.87017	SlogP: 1.2693	Reactive groups: 0

Topological Properties
Globularity: 0.0211799	Sterimol/B1: 2.68732	Sterimol/B2: 2.7344	Sterimol/B3: 3.50233
Sterimol/B4: 5.41881	Sterimol/L: 15.7145

Surface and Volume Properties
Accessible surface: 473.761	Positive charged surface: 207.289	Negative charged surface: 266.472	Volume: 230.25
Hydrophobic surface: 292.499	Hydrophilic surface: 181.262

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs02382305
NCID-ZINC03954401