MMsINC Database Search


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MMsINC code: MMs01567945

Type: Neutral
Formula: C₂₂H₂₀N₂O₄S

SMILES:

s1cccc1C1=NN(C(=O)c2ccc(OC)cc2)C(C1)c1cccc(OC)c1O

InChI:

InChI=1/C22H20N2O4S/c1-27-15-10-8-14(9-11-15)22(26)24-18(13-17(23-24)20-7-4-12-29-20)16-5-3-6-19(28-2)21(16)25/h3-12,18,25H,13H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.044 kcal/mol

Physical Properties
Molecular Weight: 408.478 g/mol	logS: -5.0751	SlogP: 4.5579	Reactive groups: 0

Topological Properties
Globularity: 0.0810969	Sterimol/B1: 3.37494	Sterimol/B2: 4.00343	Sterimol/B3: 4.63877
Sterimol/B4: 10.3429	Sterimol/L: 18.1637

Surface and Volume Properties
Accessible surface: 674.427	Positive charged surface: 409.537	Negative charged surface: 264.891	Volume: 376.25
Hydrophobic surface: 577.711	Hydrophilic surface: 96.716

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.