MMsINC Database Search


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MMsINC code: MMs03687542

Type: Neutral
Formula: C₁₁H₉N₃O₂S

SMILES:

S1\C(=C\c2cccnc2)\C(=O)N=C1NC(=O)C

InChI:

InChI=1/C11H9N3O2S/c1-7(15)13-11-14-10(16)9(17-11)5-8-3-2-4-12-6-8/h2-6H,1H3,(H,13,14,15,16)/b9-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6622 kcal/mol

Physical Properties
Molecular Weight: 247.278 g/mol	logS: -2.32196	SlogP: 1.188	Reactive groups: 0

Topological Properties
Globularity: 0.00984317	Sterimol/B1: 2.34115	Sterimol/B2: 2.52115	Sterimol/B3: 3.45621
Sterimol/B4: 5.87368	Sterimol/L: 14.8652

Surface and Volume Properties
Accessible surface: 446.963	Positive charged surface: 264.712	Negative charged surface: 182.252	Volume: 214.5
Hydrophobic surface: 269.737	Hydrophilic surface: 177.226

Pharmacophoric Properties
Hydrogen bond donors: 1	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.