MMsINC Database Search


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MMsINC code: MMs00619822

Type: Neutral
Formula: C₁₇H₁₉N₃OS

SMILES:

S=C(Nc1ncccc1C)NC(=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C17H19N3OS/c1-11(2)13-6-8-14(9-7-13)16(21)20-17(22)19-15-12(3)5-4-10-18-15/h4-11H,1-3H3,(H2,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.089 kcal/mol

Physical Properties
Molecular Weight: 313.425 g/mol	logS: -5.53631	SlogP: 3.64022	Reactive groups: 0

Topological Properties
Globularity: 0.020999	Sterimol/B1: 2.07949	Sterimol/B2: 3.62083	Sterimol/B3: 3.62804
Sterimol/B4: 7.07479	Sterimol/L: 18.1404

Surface and Volume Properties
Accessible surface: 571.026	Positive charged surface: 351.44	Negative charged surface: 219.587	Volume: 305.5
Hydrophobic surface: 422.51	Hydrophilic surface: 148.516

Pharmacophoric Properties
Hydrogen bond donors: 2	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.