MMsINC Database Search


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MMsINC code: MMs00926039

Type: Neutral
Formula: C₂₀H₁₈N₄O₂S

SMILES:

s1cccc1-c1onc(c1)C(=O)Nc1c(n(nc1C)Cc1ccccc1)C

InChI:

InChI=1/C20H18N4O2S/c1-13-19(14(2)24(22-13)12-15-7-4-3-5-8-15)21-20(25)16-11-17(26-23-16)18-9-6-10-27-18/h3-11H,12H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7846 kcal/mol

Physical Properties
Molecular Weight: 378.456 g/mol	logS: -4.8966	SlogP: 4.78344	Reactive groups: 0

Topological Properties
Globularity: 0.0389416	Sterimol/B1: 2.1128	Sterimol/B2: 2.87198	Sterimol/B3: 4.55303
Sterimol/B4: 7.45099	Sterimol/L: 20.4511

Surface and Volume Properties
Accessible surface: 652.95	Positive charged surface: 345.552	Negative charged surface: 307.398	Volume: 352.25
Hydrophobic surface: 560.185	Hydrophilic surface: 92.765

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.