MMsINC Database Search


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MMsINC code: MMs00191435

Type: Neutral
Formula: C₂₂H₁₈N₂O₃S

SMILES:

s1c2c(nc1-c1cc(NC(=O)c3cc(OC)c(OC)cc3)ccc1)cccc2

InChI:

InChI=1/C22H18N2O3S/c1-26-18-11-10-14(13-19(18)27-2)21(25)23-16-7-5-6-15(12-16)22-24-17-8-3-4-9-20(17)28-22/h3-13H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.893 kcal/mol

Physical Properties
Molecular Weight: 390.463 g/mol	logS: -6.8264	SlogP: 5.2328	Reactive groups: 0

Topological Properties
Globularity: 0.0248863	Sterimol/B1: 2.45879	Sterimol/B2: 4.76597	Sterimol/B3: 6.07126
Sterimol/B4: 6.27282	Sterimol/L: 20.5667

Surface and Volume Properties
Accessible surface: 674.783	Positive charged surface: 419.728	Negative charged surface: 255.055	Volume: 361.75
Hydrophobic surface: 593.168	Hydrophilic surface: 81.615

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.