MMsINC Database Search


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MMsINC code: MMs00115761

Type: Neutral
Formula: C₁₅H₁₅N₃O₂S

SMILES:

S=C(Nc1nc(ccc1)C)NC(=O)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.372 kcal/mol

Physical Properties
Molecular Weight: 301.37 g/mol	logS: -4.23525	SlogP: 2.52542	Reactive groups: 0

Topological Properties
Globularity: 0.00425085	Sterimol/B1: 2.39585	Sterimol/B2: 2.50761	Sterimol/B3: 2.51033
Sterimol/B4: 6.40183	Sterimol/L: 18.2135

Surface and Volume Properties
Accessible surface: 539.728	Positive charged surface: 334.951	Negative charged surface: 204.777	Volume: 278.375
Hydrophobic surface: 415.365	Hydrophilic surface: 124.363

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.