MMsINC Database Search


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MMsINC code: MMs01749666

Type: Neutral
Formula: C₁₉H₂₁N₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)NC1CCCC1)C)-c1ccccc1C

InChI:

InChI=1/C19H21N3OS/c1-12-7-3-6-10-16(12)22-19-15(13(2)21-22)11-17(24-19)18(23)20-14-8-4-5-9-14/h3,6-7,10-11,14H,4-5,8-9H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7391 kcal/mol

Physical Properties
Molecular Weight: 339.463 g/mol	logS: -5.53255	SlogP: 4.37624	Reactive groups: 0

Topological Properties
Globularity: 0.0538038	Sterimol/B1: 2.47974	Sterimol/B2: 4.45941	Sterimol/B3: 5.84516
Sterimol/B4: 5.92695	Sterimol/L: 16.26

Surface and Volume Properties
Accessible surface: 613.26	Positive charged surface: 361.998	Negative charged surface: 245.335	Volume: 332
Hydrophobic surface: 569.457	Hydrophilic surface: 43.803

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.