MMsINC Database Search


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MMsINC code: MMs01006074

Type: Neutral
Formula: C₂₀H₁₉N₅OS

SMILES:

s1cccc1Cn1c2ncccc2nc1CCC(=O)Nc1ncccc1C

InChI:

InChI=1/C20H19N5OS/c1-14-5-2-10-21-19(14)24-18(26)9-8-17-23-16-7-3-11-22-20(16)25(17)13-15-6-4-12-27-15/h2-7,10-12H,8-9,13H2,1H3,(H,21,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9152 kcal/mol

Physical Properties
Molecular Weight: 377.472 g/mol	logS: -4.21087	SlogP: 4.08219	Reactive groups: 0

Topological Properties
Globularity: 0.0545107	Sterimol/B1: 2.57574	Sterimol/B2: 3.28444	Sterimol/B3: 4.82236
Sterimol/B4: 8.34526	Sterimol/L: 17.3519

Surface and Volume Properties
Accessible surface: 649.565	Positive charged surface: 407.388	Negative charged surface: 242.178	Volume: 355.5
Hydrophobic surface: 562.669	Hydrophilic surface: 86.896

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.