MMsINC Database Search


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MMsINC code: MMs00084579

Type: Neutral
Formula: C₁₅H₁₃N₃O₂S

SMILES:

s1c2cc(OC)ccc2nc1NC(=O)c1ccc(N)cc1

InChI:

InChI=1/C15H13N3O2S/c1-20-11-6-7-12-13(8-11)21-15(17-12)18-14(19)9-2-4-10(16)5-3-9/h2-8H,16H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5284 kcal/mol

Physical Properties
Molecular Weight: 299.354 g/mol	logS: -4.41298	SlogP: 3.1394	Reactive groups: 0

Topological Properties
Globularity: 0.001901	Sterimol/B1: 2.37414	Sterimol/B2: 2.37499	Sterimol/B3: 3.50731
Sterimol/B4: 4.75106	Sterimol/L: 19.1906

Surface and Volume Properties
Accessible surface: 536.618	Positive charged surface: 323.775	Negative charged surface: 212.843	Volume: 269.875
Hydrophobic surface: 394.81	Hydrophilic surface: 141.808

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.