MMsINC Database Search


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MMsINC code: MMs02714307

Type: Neutral
Formula: C₁₅H₁₇N₃O₂S

SMILES:

S=C(Nc1ncccc1C)Nc1cc(OC)c(OC)cc1

InChI:

InChI=1/C15H17N3O2S/c1-10-5-4-8-16-14(10)18-15(21)17-11-6-7-12(19-2)13(9-11)20-3/h4-9H,1-3H3,(H2,16,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.956 kcal/mol

Physical Properties
Molecular Weight: 303.386 g/mol	logS: -3.78304	SlogP: 3.21612	Reactive groups: 0

Topological Properties
Globularity: 0.0370201	Sterimol/B1: 2.20645	Sterimol/B2: 3.30993	Sterimol/B3: 3.88382
Sterimol/B4: 6.27493	Sterimol/L: 16.1826

Surface and Volume Properties
Accessible surface: 546.661	Positive charged surface: 398.195	Negative charged surface: 148.465	Volume: 282.375
Hydrophobic surface: 444.328	Hydrophilic surface: 102.333

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.