MMsINC Database Search


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MMsINC code: MMs00620764

Type: Neutral
Formula: C₁₅H₁₇N₃O₂S

SMILES:

S(C)c1cc(OC)c(cc1)C(=O)Nc1nc(cc(n1)C)C

InChI:

InChI=1/C15H17N3O2S/c1-9-7-10(2)17-15(16-9)18-14(19)12-6-5-11(21-4)8-13(12)20-3/h5-8H,1-4H3,(H,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7917 kcal/mol

Physical Properties
Molecular Weight: 303.386 g/mol	logS: -4.55803	SlogP: 3.07624	Reactive groups: 0

Topological Properties
Globularity: 0.010013	Sterimol/B1: 2.51272	Sterimol/B2: 2.52361	Sterimol/B3: 3.68741
Sterimol/B4: 7.28491	Sterimol/L: 16.2637

Surface and Volume Properties
Accessible surface: 562.898	Positive charged surface: 362.794	Negative charged surface: 200.105	Volume: 290.25
Hydrophobic surface: 452.691	Hydrophilic surface: 110.207

Pharmacophoric Properties
Hydrogen bond donors: 1	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.