MMsINC Database Search


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MMsINC code: MMs00562212

Type: Neutral
Formula: C₂₀H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1C(CCC1=O)C(=O)NCCOc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H22N2O5S/c1-15-7-9-17(10-8-15)28(25,26)22-18(11-12-19(22)23)20(24)21-13-14-27-16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3,(H,21,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0213 kcal/mol

Physical Properties
Molecular Weight: 402.471 g/mol	logS: -4.42781	SlogP: 1.86992	Reactive groups: 0

Topological Properties
Globularity: 0.0854309	Sterimol/B1: 2.10634	Sterimol/B2: 2.96646	Sterimol/B3: 5.21133
Sterimol/B4: 9.51461	Sterimol/L: 18.0044

Surface and Volume Properties
Accessible surface: 669.779	Positive charged surface: 395.803	Negative charged surface: 273.976	Volume: 366.75
Hydrophobic surface: 563.366	Hydrophilic surface: 106.413

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.