MMsINC Database Search


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MMsINC code: MMs00673758

Type: Neutral
Formula: C₂₁H₁₆N₂O₂S

SMILES:

s1c2c(nc1-c1ccc(NC(=O)c3ccccc3OC)cc1)cccc2

InChI:

InChI=1/C21H16N2O2S/c1-25-18-8-4-2-6-16(18)20(24)22-15-12-10-14(11-13-15)21-23-17-7-3-5-9-19(17)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)=109.957 kcal/mol

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

Topological Properties
Globularity: 0.0113135	Sterimol/B1: 2.28023	Sterimol/B2: 2.39917	Sterimol/B3: 3.33506
Sterimol/B4: 7.44975	Sterimol/L: 20.4147

Surface and Volume Properties
Accessible surface: 626.291	Positive charged surface: 364.47	Negative charged surface: 261.821	Volume: 336.625
Hydrophobic surface: 563.952	Hydrophilic surface: 62.339

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.