MMsINC Database Search


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MMsINC code: MMs01659235

Type: Tautomer
Formula: C₁₃H₁₂N₃O₃S-

SMILES:

S(=O)([O-])(=NC(=O)Nc1ccncc1)c1ccc(cc1)C

InChI:

InChI=1/C13H13N3O3S/c1-10-2-4-12(5-3-10)20(18,19)16-13(17)15-11-6-8-14-9-7-11/h2-9H,1H3,(H2,14,15,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7542 kcal/mol

Physical Properties
Molecular Weight: 290.323 g/mol	logS: -2.71531	SlogP: 2.68452	Reactive groups: 0

Topological Properties
Globularity: 0.0941258	Sterimol/B1: 2.68112	Sterimol/B2: 2.91796	Sterimol/B3: 4.91228
Sterimol/B4: 7.18861	Sterimol/L: 15.4601

Surface and Volume Properties
Accessible surface: 507.566	Positive charged surface: 285.549	Negative charged surface: 222.017	Volume: 253.75
Hydrophobic surface: 372.093	Hydrophilic surface: 135.473

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs01659234
ENAMINE-ZINC06167963