MMsINC Database Search


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MMsINC code: MMs01862875

Type: Neutral
Formula: C₂₁H₁₉N₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)NCc1ccc(cc1)C)C)-c1ccccc1

InChI:

InChI=1/C21H19N3OS/c1-14-8-10-16(11-9-14)13-22-20(25)19-12-18-15(2)23-24(21(18)26-19)17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8452 kcal/mol

Physical Properties
Molecular Weight: 361.469 g/mol	logS: -6.65798	SlogP: 4.90024	Reactive groups: 0

Topological Properties
Globularity: 0.0388673	Sterimol/B1: 3.59301	Sterimol/B2: 3.67677	Sterimol/B3: 4.50337
Sterimol/B4: 7.87165	Sterimol/L: 17.384

Surface and Volume Properties
Accessible surface: 655.304	Positive charged surface: 347.229	Negative charged surface: 302.431	Volume: 347.375
Hydrophobic surface: 592.248	Hydrophilic surface: 63.056

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.