MMsINC Database Search


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MMsINC code: MMs00379801

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

S(CC(=O)Nc1cc2OCOc2cc1)c1nc2c(cc1CC)ccc(C)c2C

InChI:

InChI=1/C22H22N2O3S/c1-4-15-9-16-6-5-13(2)14(3)21(16)24-22(15)28-11-20(25)23-17-7-8-18-19(10-17)27-12-26-18/h5-10H,4,11-12H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.507 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -6.56769	SlogP: 4.87351	Reactive groups: 0

Topological Properties
Globularity: 0.0220113	Sterimol/B1: 2.06905	Sterimol/B2: 2.54875	Sterimol/B3: 4.18709
Sterimol/B4: 10.0499	Sterimol/L: 19.6719

Surface and Volume Properties
Accessible surface: 666.267	Positive charged surface: 420.939	Negative charged surface: 240.488	Volume: 371
Hydrophobic surface: 511.166	Hydrophilic surface: 155.101

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.