MMsINC Database Search


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MMsINC code: MMs00622560

Type: Neutral
Formula: C₁₆H₁₅N₃S

SMILES:

s1cc(nc1Nc1nccc(c1)C)-c1ccc(cc1)C

InChI:

InChI=1/C16H15N3S/c1-11-3-5-13(6-4-11)14-10-20-16(18-14)19-15-9-12(2)7-8-17-15/h3-10H,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6386 kcal/mol

Physical Properties
Molecular Weight: 281.383 g/mol	logS: -4.87271	SlogP: 4.56554	Reactive groups: 0

Topological Properties
Globularity: 0.00430038	Sterimol/B1: 2.50245	Sterimol/B2: 2.56726	Sterimol/B3: 3.16893
Sterimol/B4: 5.06667	Sterimol/L: 18.1307

Surface and Volume Properties
Accessible surface: 534.544	Positive charged surface: 318.271	Negative charged surface: 216.273	Volume: 275.125
Hydrophobic surface: 479.71	Hydrophilic surface: 54.834

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.