MMsINC Database Search


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MMsINC code: MMs01445749

Type: Neutral
Formula: C₁₉H₁₉N₃OS

SMILES:

s1c2c(nc1CN1CCN(CC1)C(=O)c1ccccc1)cccc2

InChI:

InChI=1/C19H19N3OS/c23-19(15-6-2-1-3-7-15)22-12-10-21(11-13-22)14-18-20-16-8-4-5-9-17(16)24-18/h1-9H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.662 kcal/mol

Physical Properties
Molecular Weight: 337.447 g/mol	logS: -3.75658	SlogP: 3.5207	Reactive groups: 0

Topological Properties
Globularity: 0.0686669	Sterimol/B1: 2.50625	Sterimol/B2: 3.37528	Sterimol/B3: 3.37654
Sterimol/B4: 8.41599	Sterimol/L: 16.1664

Surface and Volume Properties
Accessible surface: 595.865	Positive charged surface: 361.561	Negative charged surface: 234.304	Volume: 322.125
Hydrophobic surface: 539.924	Hydrophilic surface: 55.941

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

MMs01445750
ENAMINE-ZINC03443523