MMsINC Database Search


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MMsINC code: MMs00133362

Type: Neutral
Formula: C₁₂H₁₃N₃OS

SMILES:

S(CC(=O)N)c1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C12H13N3OS/c1-15-10(9-5-3-2-4-6-9)7-14-12(15)17-8-11(13)16/h2-7H,8H2,1H3,(H2,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9752 kcal/mol

Physical Properties
Molecular Weight: 247.322 g/mol	logS: -4.17999	SlogP: 2.0237	Reactive groups: 0

Topological Properties
Globularity: 0.0109956	Sterimol/B1: 2.00598	Sterimol/B2: 2.10049	Sterimol/B3: 2.74554
Sterimol/B4: 6.0775	Sterimol/L: 16.3114

Surface and Volume Properties
Accessible surface: 463.772	Positive charged surface: 300.137	Negative charged surface: 163.636	Volume: 232.625
Hydrophobic surface: 302.081	Hydrophilic surface: 161.691

Pharmacophoric Properties
Hydrogen bond donors: 1	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.