MMsINC Database Search


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MMsINC code: MMs00263179

Type: Neutral
Formula: C₂₁H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCCCOC)c1cc(ccc1C)C)c1ccc(cc1)C

InChI:

InChI=1/C21H28N2O4S/c1-16-7-10-19(11-8-16)28(25,26)23(15-21(24)22-12-5-13-27-4)20-14-17(2)6-9-18(20)3/h6-11,14H,5,12-13,15H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7493 kcal/mol

Physical Properties
Molecular Weight: 404.531 g/mol	logS: -4.74759	SlogP: 2.95986	Reactive groups: 0

Topological Properties
Globularity: 0.0542855	Sterimol/B1: 2.60384	Sterimol/B2: 3.59703	Sterimol/B3: 4.69496
Sterimol/B4: 10.0946	Sterimol/L: 19.8996

Surface and Volume Properties
Accessible surface: 693.114	Positive charged surface: 478.38	Negative charged surface: 214.735	Volume: 392.375
Hydrophobic surface: 598.31	Hydrophilic surface: 94.804

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.