MMsINC Database Search


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MMsINC code: MMs01972742

Type: Neutral
Formula: C₁₇H₁₇N₃S

SMILES:

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

InChI:

InChI=1/C17H17N3S/c1-3-13-4-6-14(7-5-13)15-11-21-17(19-15)20-16-10-12(2)8-9-18-16/h4-11H,3H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6343 kcal/mol

Physical Properties
Molecular Weight: 295.41 g/mol	logS: -5.38793	SlogP: 4.81949	Reactive groups: 0

Topological Properties
Globularity: 0.0109133	Sterimol/B1: 2.04093	Sterimol/B2: 3.08775	Sterimol/B3: 3.46567
Sterimol/B4: 5.01839	Sterimol/L: 19.2126

Surface and Volume Properties
Accessible surface: 559.915	Positive charged surface: 344.707	Negative charged surface: 215.208	Volume: 292
Hydrophobic surface: 483.313	Hydrophilic surface: 76.602

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.