MMsINC Database Search


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MMsINC code: MMs01271098

Type: Neutral
Formula: C₂₀H₁₅N₃O₂S

SMILES:

s1cc(c2c1ncnc2OCC(=O)Nc1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H15N3O2S/c24-17(23-15-9-5-2-6-10-15)11-25-19-18-16(14-7-3-1-4-8-14)12-26-20(18)22-13-21-19/h1-10,12-13H,11H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7616 kcal/mol

Physical Properties
Molecular Weight: 361.425 g/mol	logS: -7.33712	SlogP: 4.3758	Reactive groups: 0

Topological Properties
Globularity: 0.0415584	Sterimol/B1: 2.63241	Sterimol/B2: 2.98423	Sterimol/B3: 3.33274
Sterimol/B4: 9.32709	Sterimol/L: 16.5975

Surface and Volume Properties
Accessible surface: 581.618	Positive charged surface: 340.116	Negative charged surface: 237.156	Volume: 334.125
Hydrophobic surface: 481.387	Hydrophilic surface: 100.231

Pharmacophoric Properties
Hydrogen bond donors: 1	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.