MMsINC Database Search


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MMsINC code: MMs00245243

Type: Neutral
Formula: C₂₄H₂₂N₂O₃S

SMILES:

s1cccc1CN(C(=O)c1cc(OC)ccc1)CC1=Cc2c(NC1=O)cc(cc2)C

InChI:

InChI=1/C24H22N2O3S/c1-16-8-9-17-12-19(23(27)25-22(17)11-16)14-26(15-21-7-4-10-30-21)24(28)18-5-3-6-20(13-18)29-2/h3-13H,14-15H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.906 kcal/mol

Physical Properties
Molecular Weight: 418.517 g/mol	logS: -6.15813	SlogP: 5.00962	Reactive groups: 0

Topological Properties
Globularity: 0.0737416	Sterimol/B1: 2.57159	Sterimol/B2: 4.80925	Sterimol/B3: 5.82066
Sterimol/B4: 9.56128	Sterimol/L: 16.7083

Surface and Volume Properties
Accessible surface: 670.067	Positive charged surface: 405.294	Negative charged surface: 264.773	Volume: 394.375
Hydrophobic surface: 577.216	Hydrophilic surface: 92.851

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.