MMsINC Database Search


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MMsINC code: MMs00184159

Type: Neutral
Formula: C₂₁H₁₆N₂O₂S

SMILES:

s1c2c(nc1-c1cc(NC(=O)c3cc(OC)ccc3)ccc1)cccc2

InChI:

InChI=1/C21H16N2O2S/c1-25-17-9-5-6-14(13-17)20(24)22-16-8-4-7-15(12-16)21-23-18-10-2-3-11-19(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)=99.0316 kcal/mol

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

Topological Properties
Globularity: 0.0118053	Sterimol/B1: 2.23942	Sterimol/B2: 2.55532	Sterimol/B3: 3.3864
Sterimol/B4: 9.05591	Sterimol/L: 19.0404

Surface and Volume Properties
Accessible surface: 624.614	Positive charged surface: 356.907	Negative charged surface: 267.707	Volume: 335.75
Hydrophobic surface: 553.181	Hydrophilic surface: 71.433

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.