MMsINC Database Search


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MMsINC code: MMs00236653

Type: Neutral
Formula: C₁₇H₁₈N₄OS

SMILES:

S(CC(=O)NC(C)C)c1ncccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H18N4OS/c1-11(2)19-15(22)10-23-17-12(6-5-9-18-17)16-20-13-7-3-4-8-14(13)21-16/h3-9,11H,10H2,1-2H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8481 kcal/mol

Physical Properties
Molecular Weight: 326.424 g/mol	logS: -5.39175	SlogP: 3.2416	Reactive groups: 0

Topological Properties
Globularity: 0.0220038	Sterimol/B1: 2.49291	Sterimol/B2: 4.12986	Sterimol/B3: 5.49281
Sterimol/B4: 7.39496	Sterimol/L: 16.7291

Surface and Volume Properties
Accessible surface: 604.806	Positive charged surface: 395.193	Negative charged surface: 209.613	Volume: 308.625
Hydrophobic surface: 462.377	Hydrophilic surface: 142.429

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.