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MMsINC code: MMs01015547

Type: Tautomer
Formula: C₁₈H₂₀N₄O₂S

SMILES:

S(C(CC)C(=O)Nc1ccccc1OCC)c1nc2-c(n1)c[nH]cc2

InChI:

InChI=1/C18H20N4O2S/c1-3-16(25-18-21-12-9-10-19-11-14(12)22-18)17(23)20-13-7-5-6-8-15(13)24-4-2/h5-11,16,19H,3-4H2,1-2H3,(H,20,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.702 kcal/mol

Physical Properties
Molecular Weight: 356.45 g/mol	logS: -5.07258	SlogP: 3.8176	Reactive groups: 0

Topological Properties
Globularity: 0.266274	Sterimol/B1: 2.48468	Sterimol/B2: 3.61093	Sterimol/B3: 7.01411
Sterimol/B4: 10.4038	Sterimol/L: 14.356

Surface and Volume Properties
Accessible surface: 641.233	Positive charged surface: 388.648	Negative charged surface: 252.585	Volume: 337
Hydrophobic surface: 495.634	Hydrophilic surface: 145.599

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs01015546
CHEMDIV-ZINC06752361