MMsINC Database Search


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MMsINC code: MMs00185080

Type: Neutral
Formula: C₂₁H₁₆N₂O₃S

SMILES:

s1c2c(nc1-c1ccc(NC(=O)c3ccc(OC)cc3)cc1O)cccc2

InChI:

InChI=1/C21H16N2O3S/c1-26-15-9-6-13(7-10-15)20(25)22-14-8-11-16(18(24)12-14)21-23-17-4-2-3-5-19(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)=113.769 kcal/mol

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

Topological Properties
Globularity: 0.00926079	Sterimol/B1: 2.50319	Sterimol/B2: 3.11905	Sterimol/B3: 3.34202
Sterimol/B4: 4.9535	Sterimol/L: 22.3669

Surface and Volume Properties
Accessible surface: 629.213	Positive charged surface: 371.594	Negative charged surface: 257.619	Volume: 342.375
Hydrophobic surface: 523.996	Hydrophilic surface: 105.217

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.