MMsINC Database Search


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MMsINC code: MMs00762324

Type: Neutral
Formula: C₂₁H₁₉N₃OS

SMILES:

s1ccc(C)c1C(Nc1nccc(c1)C)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C21H19N3OS/c1-13-7-10-22-17(12-13)24-19(21-14(2)8-11-26-21)16-6-5-15-4-3-9-23-18(15)20(16)25/h3-12,19,25H,1-2H3,(H,22,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.946 kcal/mol

Physical Properties
Molecular Weight: 361.469 g/mol	logS: -4.43791	SlogP: 5.31074	Reactive groups: 0

Topological Properties
Globularity: 0.136567	Sterimol/B1: 2.68177	Sterimol/B2: 3.65216	Sterimol/B3: 5.54465
Sterimol/B4: 7.25379	Sterimol/L: 15.7555

Surface and Volume Properties
Accessible surface: 600.596	Positive charged surface: 358.883	Negative charged surface: 236.582	Volume: 344.875
Hydrophobic surface: 511.774	Hydrophilic surface: 88.822

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.