MMsINC Database Search


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MMsINC code: MMs01323360

Type: Neutral
Formula: C₁₃H₁₂N₄O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)N)c1ncccn1

InChI:

InChI=1/C13H12N4O2S/c14-12(19)9-2-4-10(5-3-9)17-11(18)8-20-13-15-6-1-7-16-13/h1-7H,8H2,(H2,14,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9928 kcal/mol

Physical Properties
Molecular Weight: 288.331 g/mol	logS: -4.15943	SlogP: 1.3063	Reactive groups: 0

Topological Properties
Globularity: 0.0091886	Sterimol/B1: 2.38558	Sterimol/B2: 2.96089	Sterimol/B3: 3.52063
Sterimol/B4: 4.10242	Sterimol/L: 18.197

Surface and Volume Properties
Accessible surface: 520.325	Positive charged surface: 326.236	Negative charged surface: 194.089	Volume: 254.75
Hydrophobic surface: 307.577	Hydrophilic surface: 212.748

Pharmacophoric Properties
Hydrogen bond donors: 2	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.