MMsINC Database Search


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MMsINC code: MMs00222835

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

S(CC(=O)Nc1cc2OCCOc2cc1)c1nc2c(cc1C)c(ccc2C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.892 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -6.34697	SlogP: 4.66206	Reactive groups: 0

Topological Properties
Globularity: 0.0155948	Sterimol/B1: 3.22701	Sterimol/B2: 3.27087	Sterimol/B3: 5.0936
Sterimol/B4: 5.72053	Sterimol/L: 21.0309

Surface and Volume Properties
Accessible surface: 669.194	Positive charged surface: 433.16	Negative charged surface: 230.442	Volume: 371.75
Hydrophobic surface: 564.654	Hydrophilic surface: 104.54

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.