MMsINC Database Search


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MMsINC code: MMs02095548

Type: Neutral
Formula: C₂₀H₁₅N₃S

SMILES:

S(c1nnc(c2c1cccc2)Cc1ccccc1)c1ncccc1

InChI:

InChI=1/C20H15N3S/c1-2-8-15(9-3-1)14-18-16-10-4-5-11-17(16)20(23-22-18)24-19-12-6-7-13-21-19/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.734 kcal/mol

Physical Properties
Molecular Weight: 329.427 g/mol	logS: -6.16293	SlogP: 4.76677	Reactive groups: 0

Topological Properties
Globularity: 0.0749916	Sterimol/B1: 2.27058	Sterimol/B2: 3.21559	Sterimol/B3: 5.34605
Sterimol/B4: 8.98147	Sterimol/L: 15.4101

Surface and Volume Properties
Accessible surface: 569.586	Positive charged surface: 309.5	Negative charged surface: 250.413	Volume: 315.5
Hydrophobic surface: 507.523	Hydrophilic surface: 62.063

Pharmacophoric Properties
Hydrogen bond donors: 0	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.