MMsINC Database Search


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MMsINC code: MMs01551965

Type: Neutral
Formula: C₁₄H₁₃N₃OS

SMILES:

S(CC(=O)c1c2c([nH]c1)cccc2)c1nccn1C

InChI:

InChI=1/C14H13N3OS/c1-17-7-6-15-14(17)19-9-13(18)11-8-16-12-5-3-2-4-10(11)12/h2-8,16H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4687 kcal/mol

Physical Properties
Molecular Weight: 271.344 g/mol	logS: -3.8954	SlogP: 3.2356	Reactive groups: 0

Topological Properties
Globularity: 0.00549226	Sterimol/B1: 2.3761	Sterimol/B2: 2.40977	Sterimol/B3: 2.5136
Sterimol/B4: 6.09474	Sterimol/L: 16.5875

Surface and Volume Properties
Accessible surface: 500.627	Positive charged surface: 316.468	Negative charged surface: 178.598	Volume: 255.75
Hydrophobic surface: 361.821	Hydrophilic surface: 138.806

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.