MMsINC Database Search


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MMsINC code: MMs01696476

Type: Neutral
Formula: C₁₈H₁₉N₃OS

SMILES:

s1cc(nc1NC(=O)c1cc2c3CC(CCc3[nH]c2cc1)C)C

InChI:

InChI=1/C18H19N3OS/c1-10-3-5-15-13(7-10)14-8-12(4-6-16(14)20-15)17(22)21-18-19-11(2)9-23-18/h4,6,8-10,20H,3,5,7H2,1-2H3,(H,19,21,22)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5696 kcal/mol

Physical Properties
Molecular Weight: 325.436 g/mol	logS: -5.03356	SlogP: 4.30986	Reactive groups: 0

Topological Properties
Globularity: 0.0110204	Sterimol/B1: 2.93039	Sterimol/B2: 2.97281	Sterimol/B3: 4.65317
Sterimol/B4: 5.25598	Sterimol/L: 18.5253

Surface and Volume Properties
Accessible surface: 582.264	Positive charged surface: 367.381	Negative charged surface: 209.004	Volume: 309.25
Hydrophobic surface: 464.274	Hydrophilic surface: 117.99

Pharmacophoric Properties
Hydrogen bond donors: 2	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.