MMsINC Database Search


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MMsINC code: MMs00245087

Type: Neutral
Formula: C₁₇H₁₉N₃O₂S

SMILES:

s1cccc1C(=O)Nc1ccc(nc1)NC(=O)C1CCCCC1

InChI:

InChI=1/C17H19N3O2S/c21-16(12-5-2-1-3-6-12)20-15-9-8-13(11-18-15)19-17(22)14-7-4-10-23-14/h4,7-12H,1-3,5-6H2,(H,19,22)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5234 kcal/mol

Physical Properties
Molecular Weight: 329.424 g/mol	logS: -4.27127	SlogP: 3.9142	Reactive groups: 0

Topological Properties
Globularity: 0.0200921	Sterimol/B1: 2.82071	Sterimol/B2: 3.52641	Sterimol/B3: 3.64176
Sterimol/B4: 4.01595	Sterimol/L: 20.072

Surface and Volume Properties
Accessible surface: 583.85	Positive charged surface: 370.177	Negative charged surface: 213.673	Volume: 306.375
Hydrophobic surface: 493.542	Hydrophilic surface: 90.308

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.