MMsINC Database Search


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MMsINC code: MMs01046590

Type: Neutral
Formula: C₂₁H₂₄N₂O₄S

SMILES:

s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)N1CCOc2c1cc(cc2)C

InChI:

InChI=1/C21H24N2O4S/c1-3-26-20(24)18-14-6-4-5-7-17(14)28-19(18)22-21(25)23-10-11-27-16-9-8-13(2)12-15(16)23/h8-9,12H,3-7,10-11H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5661 kcal/mol

Physical Properties
Molecular Weight: 400.499 g/mol	logS: -5.58196	SlogP: 4.54286	Reactive groups: 0

Topological Properties
Globularity: 0.0315787	Sterimol/B1: 2.20897	Sterimol/B2: 2.47762	Sterimol/B3: 4.57767
Sterimol/B4: 10.3546	Sterimol/L: 16.7898

Surface and Volume Properties
Accessible surface: 674.669	Positive charged surface: 466.237	Negative charged surface: 208.432	Volume: 372.25
Hydrophobic surface: 587.446	Hydrophilic surface: 87.223

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.