MMsINC Database Search


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MMsINC code: MMs02634853

Type: Neutral
Formula: C₁₄H₁₃N₃O₂S

SMILES:

S=C(Nc1cc(ccc1)C(OC)=O)Nc1ncccc1

InChI:

InChI=1/C14H13N3O2S/c1-19-13(18)10-5-4-6-11(9-10)16-14(20)17-12-7-2-3-8-15-12/h2-9H,1H3,(H2,15,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.536 kcal/mol

Physical Properties
Molecular Weight: 287.343 g/mol	logS: -3.90354	SlogP: 2.6771	Reactive groups: 0

Topological Properties
Globularity: 0.0290657	Sterimol/B1: 2.24215	Sterimol/B2: 2.54977	Sterimol/B3: 3.30325
Sterimol/B4: 7.68937	Sterimol/L: 16.2729

Surface and Volume Properties
Accessible surface: 518.625	Positive charged surface: 339.325	Negative charged surface: 179.299	Volume: 260.875
Hydrophobic surface: 384.97	Hydrophilic surface: 133.655

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.