MMsINC Database Search


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MMsINC code: MMs00242759

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

s1cccc1CNC(=O)c1ccc(nc1)Nc1ccccc1OC

InChI:

InChI=1/C18H17N3O2S/c1-23-16-7-3-2-6-15(16)21-17-9-8-13(11-19-17)18(22)20-12-14-5-4-10-24-14/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)=83.124 kcal/mol

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

Topological Properties
Globularity: 0.0351369	Sterimol/B1: 3.03861	Sterimol/B2: 4.24834	Sterimol/B3: 5.18809
Sterimol/B4: 5.42978	Sterimol/L: 17.4569

Surface and Volume Properties
Accessible surface: 611.473	Positive charged surface: 371.989	Negative charged surface: 239.484	Volume: 318.75
Hydrophobic surface: 530.673	Hydrophilic surface: 80.8

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.