MMsINC Database Search


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MMsINC code: MMs02618083

Type: Neutral
Formula: C₁₅H₁₅N₃O₂S

SMILES:

S=C(Nc1ncccc1O)NC(=O)c1ccc(cc1C)C

InChI:

InChI=1/C15H15N3O2S/c1-9-5-6-11(10(2)8-9)14(20)18-15(21)17-13-12(19)4-3-7-16-13/h3-8,19H,1-2H3,(H2,16,17,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.427 kcal/mol

Physical Properties
Molecular Weight: 301.37 g/mol	logS: -4.45737	SlogP: 2.53084	Reactive groups: 0

Topological Properties
Globularity: 0.00554364	Sterimol/B1: 2.49198	Sterimol/B2: 2.5171	Sterimol/B3: 3.10744
Sterimol/B4: 5.77364	Sterimol/L: 17.2632

Surface and Volume Properties
Accessible surface: 529.669	Positive charged surface: 326.854	Negative charged surface: 202.814	Volume: 276.5
Hydrophobic surface: 379.014	Hydrophilic surface: 150.655

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: no related molecules available.