MMsINC Database Search


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MMsINC code: MMs01435792

Type: Neutral
Formula: C₁₆H₁₅N₃OS

SMILES:

s1c2CCCCc2cc1C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H15N3OS/c20-15(14-9-10-5-1-4-8-13(10)21-14)19-16-17-11-6-2-3-7-12(11)18-16/h2-3,6-7,9H,1,4-5,8H2,(H2,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6105 kcal/mol

Physical Properties
Molecular Weight: 297.382 g/mol	logS: -5.27179	SlogP: 3.75544	Reactive groups: 0

Topological Properties
Globularity: 0.00936374	Sterimol/B1: 2.92247	Sterimol/B2: 2.97624	Sterimol/B3: 3.08678
Sterimol/B4: 4.77964	Sterimol/L: 17.8863

Surface and Volume Properties
Accessible surface: 534.268	Positive charged surface: 326.2	Negative charged surface: 208.069	Volume: 276.25
Hydrophobic surface: 431.248	Hydrophilic surface: 103.02

Pharmacophoric Properties
Hydrogen bond donors: 3	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.