MMsINC Database Search


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MMsINC code: MMs01567424

Type: Neutral
Formula: C₁₅H₁₃N₃O₂S

SMILES:

S(CC(=O)c1[nH]ccc1)C1=Nc2c(cccc2)C(=O)N1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6808 kcal/mol

Physical Properties
Molecular Weight: 299.354 g/mol	logS: -3.82869	SlogP: 2.7039	Reactive groups: 0

Topological Properties
Globularity: 0.00646927	Sterimol/B1: 1.969	Sterimol/B2: 2.37655	Sterimol/B3: 2.37668
Sterimol/B4: 8.88062	Sterimol/L: 15.7803

Surface and Volume Properties
Accessible surface: 519.005	Positive charged surface: 296.221	Negative charged surface: 222.784	Volume: 272.125
Hydrophobic surface: 363.688	Hydrophilic surface: 155.317

Pharmacophoric Properties
Hydrogen bond donors: 1	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.