MMsINC Database Search


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MMsINC code: MMs00817383

Type: Neutral
Formula: C₁₄H₁₃N₃O₂S

SMILES:

S(CC(O\N=C(/N)\c1ccncc1)=O)c1ccccc1

InChI:

InChI=1/C14H13N3O2S/c15-14(11-6-8-16-9-7-11)17-19-13(18)10-20-12-4-2-1-3-5-12/h1-9H,10H2,(H2,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8302 kcal/mol

Physical Properties
Molecular Weight: 287.343 g/mol	logS: -3.71793	SlogP: 2.0374	Reactive groups: 0

Topological Properties
Globularity: 0.0020461	Sterimol/B1: 2.37305	Sterimol/B2: 2.37704	Sterimol/B3: 3.39332
Sterimol/B4: 4.92495	Sterimol/L: 18.3731

Surface and Volume Properties
Accessible surface: 535.589	Positive charged surface: 320.738	Negative charged surface: 214.851	Volume: 263.625
Hydrophobic surface: 378.109	Hydrophilic surface: 157.48

Pharmacophoric Properties
Hydrogen bond donors: 1	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.