MMsINC Database Search


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MMsINC code: MMs00688391

Type: Neutral
Formula: C₂₁H₁₆N₂O₃S

SMILES:

s1c2c(nc1-c1cc(NC(=O)c3cc(OC)ccc3)ccc1O)cccc2

InChI:

InChI=1/C21H16N2O3S/c1-26-15-6-4-5-13(11-15)20(25)22-14-9-10-18(24)16(12-14)21-23-17-7-2-3-8-19(17)27-21/h2-12,24H,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.54 kcal/mol

Physical Properties
Molecular Weight: 376.436 g/mol	logS: -6.41407	SlogP: 4.9298	Reactive groups: 0

Topological Properties
Globularity: 0.0117416	Sterimol/B1: 2.26172	Sterimol/B2: 2.83083	Sterimol/B3: 3.36667
Sterimol/B4: 8.88872	Sterimol/L: 19.0384

Surface and Volume Properties
Accessible surface: 634.468	Positive charged surface: 373.118	Negative charged surface: 261.349	Volume: 343
Hydrophobic surface: 526.252	Hydrophilic surface: 108.216

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.