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MMsINC code: MMs01015548

Type: Neutral
Formula: C₁₈H₂₀N₄O₂S

SMILES:

S(C(CC)C(=O)Nc1ccccc1OCC)c1[nH]c2c(n1)cncc2

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/h5-11,16H,3-4H2,1-2H3,(H,20,23)(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6865 kcal/mol

Physical Properties
Molecular Weight: 356.45 g/mol	logS: -5.07258	SlogP: 3.866	Reactive groups: 0

Topological Properties
Globularity: 0.31948	Sterimol/B1: 2.54413	Sterimol/B2: 3.37465	Sterimol/B3: 7.10862
Sterimol/B4: 11.0696	Sterimol/L: 12.6984

Surface and Volume Properties
Accessible surface: 606.524	Positive charged surface: 408.102	Negative charged surface: 198.422	Volume: 336.875
Hydrophobic surface: 452.633	Hydrophilic surface: 153.891

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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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Ions/Tautomers related molecules

MMs01015549
CHEMDIV-ZINC06752362