MMsINC Database Search


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MMsINC code: MMs02797944

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

s1cccc1CNC(=O)c1cccnc1Nc1cc(OC)ccc1

InChI:

InChI=1/C18H17N3O2S/c1-23-14-6-2-5-13(11-14)21-17-16(8-3-9-19-17)18(22)20-12-15-7-4-10-24-15/h2-11H,12H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2596 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -3.8294	SlogP: 4.0917	Reactive groups: 0

Topological Properties
Globularity: 0.0307395	Sterimol/B1: 2.35777	Sterimol/B2: 3.22581	Sterimol/B3: 3.85129
Sterimol/B4: 7.90652	Sterimol/L: 18.9783

Surface and Volume Properties
Accessible surface: 609.525	Positive charged surface: 376.585	Negative charged surface: 232.94	Volume: 318.375
Hydrophobic surface: 540.97	Hydrophilic surface: 68.555

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.