MMsINC Database Search


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MMsINC code: MMs01959726

Type: Neutral
Formula: C₂₁H₁₉N₃OS

SMILES:

s1cccc1C(=O)NC(c1ccccc1)c1nc2c(n1CC)cccc2

InChI:

InChI=1/C21H19N3OS/c1-2-24-17-12-7-6-11-16(17)22-20(24)19(15-9-4-3-5-10-15)23-21(25)18-13-8-14-26-18/h3-14,19H,2H2,1H3,(H,23,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6023 kcal/mol

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

Topological Properties
Globularity: 0.284438	Sterimol/B1: 2.54227	Sterimol/B2: 4.02802	Sterimol/B3: 7.86088
Sterimol/B4: 8.00657	Sterimol/L: 15.8946

Surface and Volume Properties
Accessible surface: 624.614	Positive charged surface: 318.023	Negative charged surface: 306.591	Volume: 350.5
Hydrophobic surface: 558.408	Hydrophilic surface: 66.206

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.