MMsINC Database Search


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MMsINC code: MMs01833491

Type: Neutral
Formula: C₂₁H₁₉N₃OS

SMILES:

s1cccc1C(=O)NC(C)c1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C21H19N3OS/c1-15(22-21(25)19-12-7-13-26-19)20-23-17-10-5-6-11-18(17)24(20)14-16-8-3-2-4-9-16/h2-13,15H,14H2,1H3,(H,22,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.571 kcal/mol

Physical Properties
Molecular Weight: 361.469 g/mol	logS: -5.34622	SlogP: 4.999	Reactive groups: 0

Topological Properties
Globularity: 0.0756267	Sterimol/B1: 2.33429	Sterimol/B2: 4.42373	Sterimol/B3: 5.4161
Sterimol/B4: 8.09506	Sterimol/L: 16.621

Surface and Volume Properties
Accessible surface: 618.92	Positive charged surface: 309.397	Negative charged surface: 309.523	Volume: 349.125
Hydrophobic surface: 537.106	Hydrophilic surface: 81.814

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.