MMsINC Database Search


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MMsINC code: MMs00626357

Type: Neutral
Formula: C₁₄H₁₅N₃OS

SMILES:

S(CC(=O)Nc1cc(C)c(cc1)C)c1ncccn1

InChI:

InChI=1/C14H15N3OS/c1-10-4-5-12(8-11(10)2)17-13(18)9-19-14-15-6-3-7-16-14/h3-8H,9H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.34 kcal/mol

Physical Properties
Molecular Weight: 273.36 g/mol	logS: -4.85515	SlogP: 2.82424	Reactive groups: 0

Topological Properties
Globularity: 0.0138893	Sterimol/B1: 2.49412	Sterimol/B2: 2.89541	Sterimol/B3: 3.04267
Sterimol/B4: 5.02428	Sterimol/L: 17.4152

Surface and Volume Properties
Accessible surface: 523.625	Positive charged surface: 337.234	Negative charged surface: 186.391	Volume: 262.375
Hydrophobic surface: 414.953	Hydrophilic surface: 108.672

Pharmacophoric Properties
Hydrogen bond donors: 1	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.