MMsINC Database Search


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MMsINC code: MMs00382843

Type: Neutral
Formula: C₁₈H₁₈N₄O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)C)c1nc2cccnc2n1CC

InChI:

InChI=1/C18H18N4O2S/c1-3-22-17-15(5-4-10-19-17)21-18(22)25-11-16(24)20-14-8-6-13(7-9-14)12(2)23/h4-10H,3,11H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2881 kcal/mol

Physical Properties
Molecular Weight: 354.434 g/mol	logS: -5.93656	SlogP: 3.651	Reactive groups: 0

Topological Properties
Globularity: 0.0219074	Sterimol/B1: 2.06325	Sterimol/B2: 2.57222	Sterimol/B3: 4.00405
Sterimol/B4: 7.75375	Sterimol/L: 20.0532

Surface and Volume Properties
Accessible surface: 624.568	Positive charged surface: 392.907	Negative charged surface: 231.661	Volume: 332
Hydrophobic surface: 458.318	Hydrophilic surface: 166.25

Pharmacophoric Properties
Hydrogen bond donors: 1	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.