MMsINC Database Search


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MMsINC code: MMs00090017

Type: Neutral
Formula: C₁₄H₁₃N₃O₂S

SMILES:

S(CC(=O)N\N=C\c1ccc(O)cc1)c1ncccc1

InChI:

InChI=1/C14H13N3O2S/c18-12-6-4-11(5-7-12)9-16-17-13(19)10-20-14-3-1-2-8-15-14/h1-9,18H,10H2,(H,17,19)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7036 kcal/mol

Physical Properties
Molecular Weight: 287.343 g/mol	logS: -3.27716	SlogP: 2.0296	Reactive groups: 0

Topological Properties
Globularity: 0.00250539	Sterimol/B1: 2.36004	Sterimol/B2: 2.38975	Sterimol/B3: 3.16116
Sterimol/B4: 4.69366	Sterimol/L: 19.4378

Surface and Volume Properties
Accessible surface: 549.598	Positive charged surface: 331.442	Negative charged surface: 218.156	Volume: 265.625
Hydrophobic surface: 371.479	Hydrophilic surface: 178.119

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.