MMsINC Database Search


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MMsINC code: MMs00958636

Type: Neutral
Formula: C₁₃H₁₁N₅O₂S

SMILES:

S(Cc1onc(n1)-c1ccccc1)C=1NC(N)=CC(=O)N=1

InChI:

InChI=1/C13H11N5O2S/c14-9-6-10(19)16-13(15-9)21-7-11-17-12(18-20-11)8-4-2-1-3-5-8/h1-6H,7H2,(H3,14,15,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.102 kcal/mol

Physical Properties
Molecular Weight: 301.33 g/mol	logS: -5.32731	SlogP: 1.5221	Reactive groups: 0

Topological Properties
Globularity: 0.0432474	Sterimol/B1: 2.88519	Sterimol/B2: 3.2978	Sterimol/B3: 3.84397
Sterimol/B4: 4.62497	Sterimol/L: 17.9197

Surface and Volume Properties
Accessible surface: 534.126	Positive charged surface: 284.581	Negative charged surface: 249.544	Volume: 259.875
Hydrophobic surface: 277.165	Hydrophilic surface: 256.961

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.