MMsINC Database Search


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MMsINC code: MMs01467842

Type: Neutral
Formula: C₂₃H₂₁NO₄S

SMILES:

s1cccc1CNC(=O)COC(=O)\C(=C\c1ccccc1OC)\c1ccccc1

InChI:

InChI=1/C23H21NO4S/c1-27-21-12-6-5-10-18(21)14-20(17-8-3-2-4-9-17)23(26)28-16-22(25)24-15-19-11-7-13-29-19/h2-14H,15-16H2,1H3,(H,24,25)/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.086 kcal/mol

Physical Properties
Molecular Weight: 407.49 g/mol	logS: -5.84744	SlogP: 4.4233	Reactive groups: 0

Topological Properties
Globularity: 0.0418874	Sterimol/B1: 2.47585	Sterimol/B2: 3.40093	Sterimol/B3: 4.49621
Sterimol/B4: 9.30196	Sterimol/L: 20.5684

Surface and Volume Properties
Accessible surface: 702.011	Positive charged surface: 429.982	Negative charged surface: 272.028	Volume: 388.5
Hydrophobic surface: 610.677	Hydrophilic surface: 91.334

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.