MMsINC Database Search


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MMsINC code: MMs00083024

Type: Neutral
Formula: C₂₀H₁₅N₃S

SMILES:

s1c(nc(-c2c3c([nH]c2)cccc3)c1C)-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H15N3S/c1-12-19(15-10-21-17-8-4-2-6-13(15)17)23-20(24-12)16-11-22-18-9-5-3-7-14(16)18/h2-11,21-22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8981 kcal/mol

Physical Properties
Molecular Weight: 329.427 g/mol	logS: -6.22854	SlogP: 5.74812	Reactive groups: 0

Topological Properties
Globularity: 0.0354828	Sterimol/B1: 2.12295	Sterimol/B2: 2.62628	Sterimol/B3: 3.7193
Sterimol/B4: 8.25765	Sterimol/L: 17.0497

Surface and Volume Properties
Accessible surface: 560.745	Positive charged surface: 290.253	Negative charged surface: 258.509	Volume: 314.625
Hydrophobic surface: 453.659	Hydrophilic surface: 107.086

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.