MMsINC Database Search


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MMsINC code: MMs00115621

Type: Neutral
Formula: C₁₆H₁₇N₃O₂S

SMILES:

S=C(Nc1cccnc1)NC(=O)c1cc(OC(C)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.394 kcal/mol

Physical Properties
Molecular Weight: 315.397 g/mol	logS: -4.26502	SlogP: 2.9956	Reactive groups: 0

Topological Properties
Globularity: 0.0215493	Sterimol/B1: 2.28691	Sterimol/B2: 4.05876	Sterimol/B3: 4.15281
Sterimol/B4: 4.51286	Sterimol/L: 19.2647

Surface and Volume Properties
Accessible surface: 567.245	Positive charged surface: 350.926	Negative charged surface: 216.32	Volume: 296.5
Hydrophobic surface: 393.183	Hydrophilic surface: 174.062

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.