MMsINC Database Search


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MMsINC code: MMs00132750

Type: Neutral
Formula: C₁₅H₁₇N₃OS

SMILES:

S(CC(=O)Nc1c(cccc1C)C)c1nc(ccn1)C

InChI:

InChI=1/C15H17N3OS/c1-10-5-4-6-11(2)14(10)18-13(19)9-20-15-16-8-7-12(3)17-15/h4-8H,9H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6112 kcal/mol

Physical Properties
Molecular Weight: 287.387 g/mol	logS: -4.54164	SlogP: 3.13266	Reactive groups: 0

Topological Properties
Globularity: 0.0359631	Sterimol/B1: 2.18096	Sterimol/B2: 2.46174	Sterimol/B3: 4.17781
Sterimol/B4: 6.84356	Sterimol/L: 17.3784

Surface and Volume Properties
Accessible surface: 538.719	Positive charged surface: 339.28	Negative charged surface: 199.439	Volume: 279.875
Hydrophobic surface: 449.488	Hydrophilic surface: 89.231

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.