MMsINC Database Search


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MMsINC code: MMs03347395

Type: Neutral
Formula: C₁₄H₁₅N₃O₂S

SMILES:

S(=O)(=O)(N\N=C(/C)\c1ccc(N)cc1)c1ccccc1

InChI:

InChI=1/C14H15N3O2S/c1-11(12-7-9-13(15)10-8-12)16-17-20(18,19)14-5-3-2-4-6-14/h2-10,17H,15H2,1H3/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.496 kcal/mol

Physical Properties
Molecular Weight: 289.359 g/mol	logS: -3.53968	SlogP: 1.9713	Reactive groups: 0

Topological Properties
Globularity: 0.0996367	Sterimol/B1: 2.19202	Sterimol/B2: 2.85704	Sterimol/B3: 5.3346
Sterimol/B4: 7.33169	Sterimol/L: 14.3142

Surface and Volume Properties
Accessible surface: 516.225	Positive charged surface: 277.646	Negative charged surface: 238.579	Volume: 262
Hydrophobic surface: 369.889	Hydrophilic surface: 146.336

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.