MMsINC Database Search


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MMsINC code: MMs01260855

Type: Neutral
Formula: C₂₃H₁₈N₂O₃S

SMILES:

s1cccc1-c1nc2c(cccc2)c(c1)C(OCC(=O)NCc1ccccc1)=O

InChI:

InChI=1/C23H18N2O3S/c26-22(24-14-16-7-2-1-3-8-16)15-28-23(27)18-13-20(21-11-6-12-29-21)25-19-10-5-4-9-17(18)19/h1-13H,14-15H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3338 kcal/mol

Physical Properties
Molecular Weight: 402.474 g/mol	logS: -6.31335	SlogP: 4.7029	Reactive groups: 0

Topological Properties
Globularity: 0.0213767	Sterimol/B1: 3.60232	Sterimol/B2: 3.69744	Sterimol/B3: 6.26269
Sterimol/B4: 7.7146	Sterimol/L: 19.4958

Surface and Volume Properties
Accessible surface: 702.506	Positive charged surface: 366.895	Negative charged surface: 329.367	Volume: 376.5
Hydrophobic surface: 595.927	Hydrophilic surface: 106.579

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.