MMsINC Database Search


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MMsINC code: MMs02771506

Type: Neutral
Formula: C₂₂H₂₃NO₄S

SMILES:

S(CC(Oc1cc2c(n(CC)c(C)c2C(OCC)=O)cc1)=O)c1ccccc1

InChI:

InChI=1/C22H23NO4S/c1-4-23-15(3)21(22(25)26-5-2)18-13-16(11-12-19(18)23)27-20(24)14-28-17-9-7-6-8-10-17/h6-13H,4-5,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6245 kcal/mol

Physical Properties
Molecular Weight: 397.495 g/mol	logS: -6.08023	SlogP: 5.11042	Reactive groups: 0

Topological Properties
Globularity: 0.0492303	Sterimol/B1: 2.53785	Sterimol/B2: 2.82944	Sterimol/B3: 4.94987
Sterimol/B4: 10.312	Sterimol/L: 19.1739

Surface and Volume Properties
Accessible surface: 712.284	Positive charged surface: 413.378	Negative charged surface: 293.449	Volume: 382.375
Hydrophobic surface: 562.34	Hydrophilic surface: 149.944

Pharmacophoric Properties
Hydrogen bond donors: 0	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.