MMsINC Database Search


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MMsINC code: MMs03884767

Type: Neutral
Formula: C₂₀H₁₈N₄OS

SMILES:

s1c(ccc1C(=O)Nc1nccc(c1)C)-c1nc2c(n1CC)cccc2

InChI:

InChI=1/C20H18N4OS/c1-3-24-15-7-5-4-6-14(15)22-19(24)16-8-9-17(26-16)20(25)23-18-12-13(2)10-11-21-18/h4-12H,3H2,1-2H3,(H,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4642 kcal/mol

Physical Properties
Molecular Weight: 362.457 g/mol	logS: -5.98396	SlogP: 5.00682	Reactive groups: 0

Topological Properties
Globularity: 0.0165592	Sterimol/B1: 2.01537	Sterimol/B2: 2.35489	Sterimol/B3: 4.04008
Sterimol/B4: 7.25395	Sterimol/L: 19.6286

Surface and Volume Properties
Accessible surface: 633.031	Positive charged surface: 379.169	Negative charged surface: 253.862	Volume: 342.5
Hydrophobic surface: 532.064	Hydrophilic surface: 100.967

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.