MMsINC Database Search


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MMsINC code: MMs02602885

Type: Neutral
Formula: C₂₁H₂₄N₂O₄S

SMILES:

S(CC(=O)Nc1cc(ccc1)C(OC(C)C)=O)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C21H24N2O4S/c1-14(2)27-21(26)16-5-4-6-18(11-16)23-20(25)13-28-12-19(24)22-17-9-7-15(3)8-10-17/h4-11,14H,12-13H2,1-3H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.564 kcal/mol

Physical Properties
Molecular Weight: 400.499 g/mol	logS: -6.08535	SlogP: 3.87062	Reactive groups: 0

Topological Properties
Globularity: 0.012824	Sterimol/B1: 3.01775	Sterimol/B2: 3.10495	Sterimol/B3: 3.2734
Sterimol/B4: 8.57783	Sterimol/L: 22.3347

Surface and Volume Properties
Accessible surface: 743.763	Positive charged surface: 464.824	Negative charged surface: 278.939	Volume: 383
Hydrophobic surface: 553.116	Hydrophilic surface: 190.647

Pharmacophoric Properties
Hydrogen bond donors: 2	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.