MMsINC Database Search


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MMsINC code: MMs01662878

Type: Neutral
Formula: C₂₀H₁₅N₃OS

SMILES:

s1cccc1CNC(=O)c1cc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C20H15N3OS/c24-20(22-13-15-4-3-11-25-15)17-12-19(14-7-9-21-10-8-14)23-18-6-2-1-5-16(17)18/h1-12H,13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5732 kcal/mol

Physical Properties
Molecular Weight: 345.426 g/mol	logS: -4.83116	SlogP: 4.5547	Reactive groups: 0

Topological Properties
Globularity: 0.0262615	Sterimol/B1: 2.56416	Sterimol/B2: 3.36386	Sterimol/B3: 3.87309
Sterimol/B4: 10.8636	Sterimol/L: 15.0428

Surface and Volume Properties
Accessible surface: 599.393	Positive charged surface: 326.322	Negative charged surface: 262	Volume: 323.625
Hydrophobic surface: 527.731	Hydrophilic surface: 71.662

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.