MMsINC Database Search


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MMsINC code: MMs00207871

Type: Neutral
Formula: C₂₂H₁₉NO₃S

SMILES:

S=C(N1CCOCC1)c1ccccc1OC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H19NO3S/c24-22(18-10-5-7-16-6-1-2-8-17(16)18)26-20-11-4-3-9-19(20)21(27)23-12-14-25-15-13-23/h1-11H,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.193 kcal/mol

Physical Properties
Molecular Weight: 377.464 g/mol	logS: -7.18034	SlogP: 4.0667	Reactive groups: 0

Topological Properties
Globularity: 0.157776	Sterimol/B1: 3.30797	Sterimol/B2: 5.84861	Sterimol/B3: 6.01412
Sterimol/B4: 6.16294	Sterimol/L: 14.6861

Surface and Volume Properties
Accessible surface: 608.304	Positive charged surface: 360.337	Negative charged surface: 237.379	Volume: 356.75
Hydrophobic surface: 537.418	Hydrophilic surface: 70.886

Pharmacophoric Properties
Hydrogen bond donors: 0	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.