MMsINC Database Search


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MMsINC code: MMs01593411

Type: Neutral
Formula: C₁₇H₁₉N₃OS

SMILES:

s1cc(nc1-c1ncccc1)-c1cc(n(CCOC)c1C)C

InChI:

InChI=1/C17H19N3OS/c1-12-10-14(13(2)20(12)8-9-21-3)16-11-22-17(19-16)15-6-4-5-7-18-15/h4-7,10-11H,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9193 kcal/mol

Physical Properties
Molecular Weight: 313.425 g/mol	logS: -3.15266	SlogP: 4.20324	Reactive groups: 0

Topological Properties
Globularity: 0.033779	Sterimol/B1: 2.66235	Sterimol/B2: 3.0233	Sterimol/B3: 3.37619
Sterimol/B4: 7.52442	Sterimol/L: 16.8456

Surface and Volume Properties
Accessible surface: 579.607	Positive charged surface: 381.505	Negative charged surface: 192.537	Volume: 308.75
Hydrophobic surface: 527.771	Hydrophilic surface: 51.836

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.