MMsINC Database Search


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MMsINC code: MMs01206665

Type: Neutral
Formula: C₁₆H₁₇N₃S

SMILES:

s1cccc1-c1nc(NC(CC)C)c2c(n1)cccc2

InChI:

InChI=1/C16H17N3S/c1-3-11(2)17-15-12-7-4-5-8-13(12)18-16(19-15)14-9-6-10-20-14/h4-11H,3H2,1-2H3,(H,17,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5086 kcal/mol

Physical Properties
Molecular Weight: 283.399 g/mol	logS: -5.40654	SlogP: 4.5687	Reactive groups: 0

Topological Properties
Globularity: 0.103076	Sterimol/B1: 2.0735	Sterimol/B2: 4.11292	Sterimol/B3: 5.52927
Sterimol/B4: 8.38081	Sterimol/L: 13.6567

Surface and Volume Properties
Accessible surface: 529.218	Positive charged surface: 296.721	Negative charged surface: 227.412	Volume: 278.75
Hydrophobic surface: 455.792	Hydrophilic surface: 73.426

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.