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MMsINC code: MMs00607686

Type: Neutral
Formula: C₁₃H₁₂N₄OS

SMILES:

S=C1Nc2c(cccc2)C(=O)N1CCc1nc[nH]c1

InChI:

InChI=1/C13H12N4OS/c18-12-10-3-1-2-4-11(10)16-13(19)17(12)6-5-9-7-14-8-15-9/h1-4,7-8H,5-6H2,(H,14,15)(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2961 kcal/mol

Physical Properties
Molecular Weight: 272.332 g/mol	logS: -3.65338	SlogP: 1.80497	Reactive groups: 0

Topological Properties
Globularity: 0.0290406	Sterimol/B1: 2.64077	Sterimol/B2: 2.8254	Sterimol/B3: 2.86
Sterimol/B4: 6.79277	Sterimol/L: 15.4093

Surface and Volume Properties
Accessible surface: 474.806	Positive charged surface: 286.913	Negative charged surface: 187.894	Volume: 247
Hydrophobic surface: 300.342	Hydrophilic surface: 174.464

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00607687
CHEMBRIDGE-ZINC00316441