MMsINC Database Search


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MMsINC code: MMs00398862

Type: Neutral
Formula: C₁₇H₁₈N₄O₂S

SMILES:

S(CC(=O)NCCOC)c1ncc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H18N4O2S/c1-23-9-8-18-15(22)11-24-16-7-6-12(10-19-16)17-20-13-4-2-3-5-14(13)21-17/h2-7,10H,8-9,11H2,1H3,(H,18,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9937 kcal/mol

Physical Properties
Molecular Weight: 342.423 g/mol	logS: -4.87997	SlogP: 2.4796	Reactive groups: 0

Topological Properties
Globularity: 0.00761462	Sterimol/B1: 2.13649	Sterimol/B2: 2.38364	Sterimol/B3: 3.45146
Sterimol/B4: 7.97145	Sterimol/L: 21.083

Surface and Volume Properties
Accessible surface: 636.375	Positive charged surface: 441.732	Negative charged surface: 194.643	Volume: 322.25
Hydrophobic surface: 500.618	Hydrophilic surface: 135.757

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.