MMsINC Database Search


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MMsINC code: MMs02611337

Type: Neutral
Formula: C₂₀H₁₅N₃OS

SMILES:

s1cc(cc1)-c1c2nc(ccc2cnc1)C(=O)NCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2474 kcal/mol

Physical Properties
Molecular Weight: 345.426 g/mol	logS: -4.86236	SlogP: 4.5547	Reactive groups: 0

Topological Properties
Globularity: 0.0719565	Sterimol/B1: 3.60382	Sterimol/B2: 3.74255	Sterimol/B3: 5.31515
Sterimol/B4: 6.56826	Sterimol/L: 14.907

Surface and Volume Properties
Accessible surface: 571.974	Positive charged surface: 327.528	Negative charged surface: 239.32	Volume: 325
Hydrophobic surface: 496.951	Hydrophilic surface: 75.023

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.