MMsINC Database Search


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MMsINC code: MMs00061547

Type: Neutral
Formula: C₁₉H₂₁N₃OS

SMILES:

S(CC(=O)NCc1ccc(cc1)C(C)C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H21N3OS/c1-13(2)15-9-7-14(8-10-15)11-20-18(23)12-24-19-21-16-5-3-4-6-17(16)22-19/h3-10,13H,11-12H2,1-2H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2569 kcal/mol

Physical Properties
Molecular Weight: 339.463 g/mol	logS: -6.87255	SlogP: 4.3612	Reactive groups: 0

Topological Properties
Globularity: 0.025063	Sterimol/B1: 3.17082	Sterimol/B2: 4.22917	Sterimol/B3: 4.53264
Sterimol/B4: 5.51941	Sterimol/L: 20.803

Surface and Volume Properties
Accessible surface: 648.021	Positive charged surface: 401.113	Negative charged surface: 246.908	Volume: 333.625
Hydrophobic surface: 463.354	Hydrophilic surface: 184.667

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