MMsINC Database Search


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MMsINC code: MMs00700815

Type: Neutral
Formula: C₁₆H₁₇N₃O₂S

SMILES:

S=C(Nc1ncccc1)NC(=O)c1ccc(OCCC)cc1

InChI:

InChI=1/C16H17N3O2S/c1-2-11-21-13-8-6-12(7-9-13)15(20)19-16(22)18-14-5-3-4-10-17-14/h3-10H,2,11H2,1H3,(H2,17,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.278 kcal/mol

Physical Properties
Molecular Weight: 315.397 g/mol	logS: -4.45084	SlogP: 2.9972	Reactive groups: 0

Topological Properties
Globularity: 0.0047031	Sterimol/B1: 2.41367	Sterimol/B2: 2.44418	Sterimol/B3: 2.50924
Sterimol/B4: 6.5979	Sterimol/L: 20.3345

Surface and Volume Properties
Accessible surface: 579.771	Positive charged surface: 360.873	Negative charged surface: 218.898	Volume: 296.125
Hydrophobic surface: 429.353	Hydrophilic surface: 150.418

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.