MMsINC Database Search


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MMsINC code: MMs00239456

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

S(CC(=O)Nc1cc2OCCOc2cc1)c1nc2cc(ccc2cc1CC)C

InChI:

InChI=1/C22H22N2O3S/c1-3-15-11-16-5-4-14(2)10-18(16)24-22(15)28-13-21(25)23-17-6-7-19-20(12-17)27-9-8-26-19/h4-7,10-12H,3,8-9,13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.023 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -6.70172	SlogP: 4.60759	Reactive groups: 0

Topological Properties
Globularity: 0.0233806	Sterimol/B1: 2.32743	Sterimol/B2: 2.55912	Sterimol/B3: 4.38071
Sterimol/B4: 10.068	Sterimol/L: 20.1828

Surface and Volume Properties
Accessible surface: 683.828	Positive charged surface: 453.885	Negative charged surface: 224.857	Volume: 373.375
Hydrophobic surface: 561.596	Hydrophilic surface: 122.232

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.