MMsINC Database Search


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MMsINC code: MMs02480868

Type: Neutral
Formula: C₁₄H₁₅N₃O₂S

SMILES:

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

InChI:

InChI=1/C14H15N3O2S/c1-11-6-8-13(9-7-11)20(18,19)17-16-12(2)14-5-3-4-10-15-14/h3-10,17H,1-2H3/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8915 kcal/mol

Physical Properties
Molecular Weight: 289.359 g/mol	logS: -3.1875	SlogP: 2.09252	Reactive groups: 0

Topological Properties
Globularity: 0.102714	Sterimol/B1: 2.54893	Sterimol/B2: 2.60608	Sterimol/B3: 5.36292
Sterimol/B4: 7.44984	Sterimol/L: 14.4387

Surface and Volume Properties
Accessible surface: 525.407	Positive charged surface: 294.737	Negative charged surface: 230.67	Volume: 266.5
Hydrophobic surface: 424.86	Hydrophilic surface: 100.547

Pharmacophoric Properties
Hydrogen bond donors: 1	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.