MMsINC Database Search


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MMsINC code: MMs01997894

Type: Neutral
Formula: C₁₉H₁₇N₃O₂S

SMILES:

S(=O)(=O)(\N=C(/Nc1ncccc1)\c1ccccc1)c1ccccc1C

InChI:

InChI=1/C19H17N3O2S/c1-15-9-5-6-12-17(15)25(23,24)22-19(16-10-3-2-4-11-16)21-18-13-7-8-14-20-18/h2-14H,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4894 kcal/mol

Physical Properties
Molecular Weight: 351.43 g/mol	logS: -4.71018	SlogP: 3.63762	Reactive groups: 0

Topological Properties
Globularity: 0.103907	Sterimol/B1: 2.46388	Sterimol/B2: 4.97932	Sterimol/B3: 5.27314
Sterimol/B4: 6.23842	Sterimol/L: 15.4057

Surface and Volume Properties
Accessible surface: 581.041	Positive charged surface: 319.005	Negative charged surface: 262.036	Volume: 323.625
Hydrophobic surface: 505.761	Hydrophilic surface: 75.28

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.