MMsINC Database Search


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MMsINC code: MMs01301790

Type: Neutral
Formula: C₁₇H₁₇N₃S

SMILES:

S(c1c(nn(c1N)-c1ccccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C17H17N3S/c1-12-8-10-15(11-9-12)21-16-13(2)19-20(17(16)18)14-6-4-3-5-7-14/h3-11H,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.599 kcal/mol

Physical Properties
Molecular Weight: 295.41 g/mol	logS: -5.2035	SlogP: 4.22254	Reactive groups: 0

Topological Properties
Globularity: 0.139411	Sterimol/B1: 2.3405	Sterimol/B2: 2.98548	Sterimol/B3: 4.91636
Sterimol/B4: 7.79996	Sterimol/L: 15.4428

Surface and Volume Properties
Accessible surface: 547.821	Positive charged surface: 297.261	Negative charged surface: 250.56	Volume: 292.75
Hydrophobic surface: 497.16	Hydrophilic surface: 50.661

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