MMsINC Database Search


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MMsINC code: MMs00659693

Type: Neutral
Formula: C₂₁H₁₆N₂O₂S

SMILES:

s1c2c(nc1-c1cc(NC(=O)c3ccc(OC)cc3)ccc1)cccc2

InChI:

InChI=1/C21H16N2O2S/c1-25-17-11-9-14(10-12-17)20(24)22-16-6-4-5-15(13-16)21-23-18-7-2-3-8-19(18)26-21/h2-13H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.986 kcal/mol

Physical Properties
Molecular Weight: 360.437 g/mol	logS: -6.77602	SlogP: 5.2242	Reactive groups: 0

Topological Properties
Globularity: 0.0134082	Sterimol/B1: 2.50182	Sterimol/B2: 3.77184	Sterimol/B3: 4.10831
Sterimol/B4: 7.19727	Sterimol/L: 20.6047

Surface and Volume Properties
Accessible surface: 624.702	Positive charged surface: 357.561	Negative charged surface: 267.141	Volume: 337.375
Hydrophobic surface: 551.389	Hydrophilic surface: 73.313

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.