MMsINC Database Search


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MMsINC code: MMs00623193

Type: Neutral
Formula: C₂₀H₁₅N₃OS

SMILES:

s1c(ccc1C)-c1nc2c(cccc2)c(c1)C(=O)Nc1cccnc1

InChI:

InChI=1/C20H15N3OS/c1-13-8-9-19(25-13)18-11-16(15-6-2-3-7-17(15)23-18)20(24)22-14-5-4-10-21-12-14/h2-12H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.957 kcal/mol

Physical Properties
Molecular Weight: 345.426 g/mol	logS: -5.01639	SlogP: 4.91902	Reactive groups: 0

Topological Properties
Globularity: 0.0126343	Sterimol/B1: 2.28882	Sterimol/B2: 2.59312	Sterimol/B3: 2.86931
Sterimol/B4: 10.8235	Sterimol/L: 16.3133

Surface and Volume Properties
Accessible surface: 594.008	Positive charged surface: 341.3	Negative charged surface: 247.395	Volume: 322.375
Hydrophobic surface: 528.382	Hydrophilic surface: 65.626

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.