MMsINC Database Search


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MMsINC code: MMs01005952

Type: Neutral
Formula: C₂₁H₁₉N₃S

SMILES:

s1cccc1C(c1c(nn(c1N)-c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C21H19N3S/c1-15-19(21(22)24(23-15)17-11-6-3-7-12-17)20(18-13-8-14-25-18)16-9-4-2-5-10-16/h2-14,20H,22H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.229 kcal/mol

Physical Properties
Molecular Weight: 345.47 g/mol	logS: -5.13638	SlogP: 5.00462	Reactive groups: 0

Topological Properties
Globularity: 0.102203	Sterimol/B1: 2.45997	Sterimol/B2: 3.72523	Sterimol/B3: 3.9106
Sterimol/B4: 9.64086	Sterimol/L: 15.4416

Surface and Volume Properties
Accessible surface: 571.509	Positive charged surface: 307.186	Negative charged surface: 264.323	Volume: 337.375
Hydrophobic surface: 538.126	Hydrophilic surface: 33.383

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.