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MMsINC code: MMs01015544

Type: Neutral
Formula: C₁₈H₂₀N₄OS

SMILES:

S(C(CC)C(=O)Nc1ccccc1CC)c1[nH]c2c(n1)cncc2

InChI:

InChI=1/C18H20N4OS/c1-3-12-7-5-6-8-13(12)20-17(23)16(4-2)24-18-21-14-9-10-19-11-15(14)22-18/h5-11,16H,3-4H2,1-2H3,(H,20,23)(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3152 kcal/mol

Physical Properties
Molecular Weight: 340.451 g/mol	logS: -5.37068	SlogP: 4.02967	Reactive groups: 0

Topological Properties
Globularity: 0.229446	Sterimol/B1: 2.56191	Sterimol/B2: 4.99977	Sterimol/B3: 7.41551
Sterimol/B4: 7.41749	Sterimol/L: 13.6433

Surface and Volume Properties
Accessible surface: 592.107	Positive charged surface: 387.879	Negative charged surface: 204.229	Volume: 329.625
Hydrophobic surface: 448.815	Hydrophilic surface: 143.292

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

MMs01015545
CHEMDIV-ZINC06752360