MMsINC Database Search


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MMsINC code: MMs01972805

Type: Neutral
Formula: C₁₃H₁₅N₃O₂S

SMILES:

S=C1NC(C(C(=O)N)=C(N1)C)c1cc(OC)ccc1

InChI:

InChI=1/C13H15N3O2S/c1-7-10(12(14)17)11(16-13(19)15-7)8-4-3-5-9(6-8)18-2/h3-6,11H,1-2H3,(H2,14,17)(H2,15,16,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5432 kcal/mol

Physical Properties
Molecular Weight: 277.348 g/mol	logS: -3.65497	SlogP: 1.0688	Reactive groups: 0

Topological Properties
Globularity: 0.1339	Sterimol/B1: 3.44581	Sterimol/B2: 3.64669	Sterimol/B3: 4.11627
Sterimol/B4: 7.3623	Sterimol/L: 13.7351

Surface and Volume Properties
Accessible surface: 487.669	Positive charged surface: 291.317	Negative charged surface: 196.352	Volume: 253.75
Hydrophobic surface: 281.954	Hydrophilic surface: 205.715

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.