MMsINC Database Search


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MMsINC code: MMs01328682

Type: Neutral
Formula: C₂₂H₂₁NO₅S

SMILES:

s1cccc1CNC(=O)COC(=O)c1ccccc1OCCOc1ccccc1

InChI:

InChI=1/C22H21NO5S/c24-21(23-15-18-9-6-14-29-18)16-28-22(25)19-10-4-5-11-20(19)27-13-12-26-17-7-2-1-3-8-17/h1-11,14H,12-13,15-16H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7852 kcal/mol

Physical Properties
Molecular Weight: 411.478 g/mol	logS: -5.40885	SlogP: 3.9455	Reactive groups: 0

Topological Properties
Globularity: 0.0371715	Sterimol/B1: 2.53869	Sterimol/B2: 3.589	Sterimol/B3: 3.60875
Sterimol/B4: 12.5641	Sterimol/L: 17.8463

Surface and Volume Properties
Accessible surface: 740.812	Positive charged surface: 427.956	Negative charged surface: 312.856	Volume: 384.75
Hydrophobic surface: 649.95	Hydrophilic surface: 90.862

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.