MMsINC Database Search


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MMsINC code: MMs02169951

Type: Neutral
Formula: C₁₃H₁₃N₃OS

SMILES:

S(Cc1cc(ccc1)/C(=N\O)/N)c1ncccc1

InChI:

InChI=1/C13H13N3OS/c14-13(16-17)11-5-3-4-10(8-11)9-18-12-6-1-2-7-15-12/h1-8,17H,9H2,(H2,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6311 kcal/mol

Physical Properties
Molecular Weight: 259.333 g/mol	logS: -3.29464	SlogP: 2.7348	Reactive groups: 0

Topological Properties
Globularity: 0.0533731	Sterimol/B1: 2.94858	Sterimol/B2: 4.76287	Sterimol/B3: 4.79748
Sterimol/B4: 5.63207	Sterimol/L: 15.5472

Surface and Volume Properties
Accessible surface: 499.434	Positive charged surface: 301.916	Negative charged surface: 197.518	Volume: 244.5
Hydrophobic surface: 320.158	Hydrophilic surface: 179.276

Pharmacophoric Properties
Hydrogen bond donors: 2	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.