MMsINC Database Search


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MMsINC code: MMs00330081

Type: Neutral
Formula: C₂₂H₁₈N₂O₃S

SMILES:

s1c2c(nc1-c1cc(NC(=O)c3ccccc3OC)c(OC)cc1)cccc2

InChI:

InChI=1/C22H18N2O3S/c1-26-18-9-5-3-7-15(18)21(25)23-17-13-14(11-12-19(17)27-2)22-24-16-8-4-6-10-20(16)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)=126.003 kcal/mol

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

Topological Properties
Globularity: 0.0194709	Sterimol/B1: 2.04438	Sterimol/B2: 2.20275	Sterimol/B3: 4.02112
Sterimol/B4: 11.3952	Sterimol/L: 18.4194

Surface and Volume Properties
Accessible surface: 662.005	Positive charged surface: 423.226	Negative charged surface: 238.779	Volume: 361.5
Hydrophobic surface: 601.03	Hydrophilic surface: 60.975

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.