MMsINC Database Search


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MMsINC code: MMs00236582

Type: Neutral
Formula: C₂₂H₁₈N₄O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)C)c1ncccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H18N4O2S/c1-14(27)15-8-10-16(11-9-15)24-20(28)13-29-22-17(5-4-12-23-22)21-25-18-6-2-3-7-19(18)26-21/h2-12H,13H2,1H3,(H,24,28)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.348 kcal/mol

Physical Properties
Molecular Weight: 402.478 g/mol	logS: -6.87346	SlogP: 4.5583	Reactive groups: 0

Topological Properties
Globularity: 0.0108629	Sterimol/B1: 2.55546	Sterimol/B2: 3.35401	Sterimol/B3: 5.58254
Sterimol/B4: 7.99739	Sterimol/L: 19.7466

Surface and Volume Properties
Accessible surface: 688.82	Positive charged surface: 415.326	Negative charged surface: 273.494	Volume: 372.5
Hydrophobic surface: 545.052	Hydrophilic surface: 143.768

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.