MMsINC Database Search


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MMsINC code: MMs01053206

Type: Neutral
Formula: C₁₇H₁₈N₄OS

SMILES:

S(CC(=O)N(Cc1ccccc1)CC)c1[nH]c2cccnc2n1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5929 kcal/mol

Physical Properties
Molecular Weight: 326.424 g/mol	logS: -5.56833	SlogP: 3.3651	Reactive groups: 0

Topological Properties
Globularity: 0.0725844	Sterimol/B1: 2.2675	Sterimol/B2: 3.17081	Sterimol/B3: 4.54536
Sterimol/B4: 8.0962	Sterimol/L: 17.3354

Surface and Volume Properties
Accessible surface: 578.877	Positive charged surface: 353.283	Negative charged surface: 225.594	Volume: 311.375
Hydrophobic surface: 418.152	Hydrophilic surface: 160.725

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: no related molecules available.