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MMsINC code: MMs01015521

Type: Neutral
Formula: C₁₇H₁₈N₄OS

SMILES:

S(CC(=O)N(Cc1ccccc1)CC)c1[nH]c2c(n1)cncc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.892 kcal/mol

Physical Properties
Molecular Weight: 326.424 g/mol	logS: -4.33127	SlogP: 3.3651	Reactive groups: 0

Topological Properties
Globularity: 0.0735305	Sterimol/B1: 2.27152	Sterimol/B2: 3.15757	Sterimol/B3: 4.52099
Sterimol/B4: 8.09888	Sterimol/L: 17.334

Surface and Volume Properties
Accessible surface: 577.243	Positive charged surface: 371.561	Negative charged surface: 205.682	Volume: 310.125
Hydrophobic surface: 423.741	Hydrophilic surface: 153.502

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01015522
CHEMDIV-ZINC06752349