MMsINC Database Search


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MMsINC code: MMs01075405

Type: Neutral
Formula: C₁₃H₁₃N₃OS

SMILES:

S1CCN=C1NCC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H13N3OS/c17-12(8-16-13-14-5-6-18-13)10-7-15-11-4-2-1-3-9(10)11/h1-4,7,15H,5-6,8H2,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1284 kcal/mol

Physical Properties
Molecular Weight: 259.333 g/mol	logS: -3.44371	SlogP: 2.043	Reactive groups: 0

Topological Properties
Globularity: 0.00892803	Sterimol/B1: 2.37943	Sterimol/B2: 2.38468	Sterimol/B3: 2.46679
Sterimol/B4: 5.86927	Sterimol/L: 15.9644

Surface and Volume Properties
Accessible surface: 481.072	Positive charged surface: 291.904	Negative charged surface: 183.325	Volume: 241.875
Hydrophobic surface: 319.877	Hydrophilic surface: 161.195

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