MMsINC Database Search


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MMsINC code: MMs01397033

Type: Neutral
Formula: C₁₅H₁₃N₃OS

SMILES:

s1c2CCCc2cc1C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H13N3OS/c19-14(13-8-9-4-3-7-12(9)20-13)18-15-16-10-5-1-2-6-11(10)17-15/h1-2,5-6,8H,3-4,7H2,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2598 kcal/mol

Physical Properties
Molecular Weight: 283.355 g/mol	logS: -4.75657	SlogP: 3.36534	Reactive groups: 0

Topological Properties
Globularity: 0.00743137	Sterimol/B1: 2.63181	Sterimol/B2: 2.8658	Sterimol/B3: 3.08407
Sterimol/B4: 4.78275	Sterimol/L: 17.7113

Surface and Volume Properties
Accessible surface: 516.827	Positive charged surface: 307.465	Negative charged surface: 209.361	Volume: 257.5
Hydrophobic surface: 414.086	Hydrophilic surface: 102.741

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.