MMsINC Database Search


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MMsINC code: MMs01694771

Type: Neutral
Formula: C₂₁H₁₉N₃OS

SMILES:

s1cccc1CC(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H19N3OS/c25-20(14-16-9-6-12-26-16)22-19(13-15-7-2-1-3-8-15)21-23-17-10-4-5-11-18(17)24-21/h1-12,19H,13-14H2,(H,22,25)(H,23,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1477 kcal/mol

Physical Properties
Molecular Weight: 361.469 g/mol	logS: -5.24794	SlogP: 4.36254	Reactive groups: 0

Topological Properties
Globularity: 0.0595952	Sterimol/B1: 2.57363	Sterimol/B2: 3.46217	Sterimol/B3: 3.66937
Sterimol/B4: 7.6198	Sterimol/L: 17.6372

Surface and Volume Properties
Accessible surface: 599.615	Positive charged surface: 346.572	Negative charged surface: 253.043	Volume: 348
Hydrophobic surface: 546.689	Hydrophilic surface: 52.926

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.