MMsINC Database Search


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MMsINC code: MMs00794255

Type: Neutral
Formula: C₂₃H₂₀N₂O₂S

SMILES:

S(Cc1ccccc1)CC(=O)Nc1ccc(cc1)-c1oc2c(n1)cc(cc2)C

InChI:

InChI=1/C23H20N2O2S/c1-16-7-12-21-20(13-16)25-23(27-21)18-8-10-19(11-9-18)24-22(26)15-28-14-17-5-3-2-4-6-17/h2-13H,14-15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.475 kcal/mol

Physical Properties
Molecular Weight: 388.491 g/mol	logS: -8.13634	SlogP: 5.94152	Reactive groups: 0

Topological Properties
Globularity: 0.0185284	Sterimol/B1: 3.50365	Sterimol/B2: 4.0257	Sterimol/B3: 4.27409
Sterimol/B4: 5.22564	Sterimol/L: 23.6453

Surface and Volume Properties
Accessible surface: 710.347	Positive charged surface: 414.602	Negative charged surface: 295.745	Volume: 374.5
Hydrophobic surface: 591.49	Hydrophilic surface: 118.857

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.