MMsINC Database Search


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MMsINC code: MMs02089841

Type: Neutral
Formula: C₁₆H₁₅N₃O₂S

SMILES:

s1c2ncnc(NC(=O)c3ccc(OC(C)C)cc3)c2cc1

InChI:

InChI=1/C16H15N3O2S/c1-10(2)21-12-5-3-11(4-6-12)15(20)19-14-13-7-8-22-16(13)18-9-17-14/h3-10H,1-2H3,(H,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7728 kcal/mol

Physical Properties
Molecular Weight: 313.381 g/mol	logS: -5.53872	SlogP: 3.7308	Reactive groups: 0

Topological Properties
Globularity: 0.0184182	Sterimol/B1: 2.19259	Sterimol/B2: 4.325	Sterimol/B3: 4.34926
Sterimol/B4: 5.37582	Sterimol/L: 17.9313

Surface and Volume Properties
Accessible surface: 552.616	Positive charged surface: 308.39	Negative charged surface: 238.338	Volume: 289.125
Hydrophobic surface: 395.184	Hydrophilic surface: 157.432

Pharmacophoric Properties
Hydrogen bond donors: 1	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.