MMsINC Database Search


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MMsINC code: MMs02077125

Type: Neutral
Formula: C₁₃H₁₅N₃OS

SMILES:

S(Cc1ncccc1)C=1NC(=O)C(CC)=C(N=1)C

InChI:

InChI=1/C13H15N3OS/c1-3-11-9(2)15-13(16-12(11)17)18-8-10-6-4-5-7-14-10/h4-7H,3,8H2,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.3163 kcal/mol

Physical Properties
Molecular Weight: 261.349 g/mol	logS: -3.21545	SlogP: 2.751	Reactive groups: 0

Topological Properties
Globularity: 0.0596018	Sterimol/B1: 2.63575	Sterimol/B2: 4.10568	Sterimol/B3: 4.37627
Sterimol/B4: 4.60361	Sterimol/L: 16.4076

Surface and Volume Properties
Accessible surface: 499.585	Positive charged surface: 316.046	Negative charged surface: 183.539	Volume: 247.375
Hydrophobic surface: 347.651	Hydrophilic surface: 151.934

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.