MMsINC Database Search


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MMsINC code: MMs00263251

Type: Neutral
Formula: C₂₁H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NC(CC)C)c1ccc(cc1)C)c1ccc(OCC)cc1

InChI:

InChI=1/C21H28N2O4S/c1-5-17(4)22-21(24)15-23(18-9-7-16(3)8-10-18)28(25,26)20-13-11-19(12-14-20)27-6-2/h7-14,17H,5-6,15H2,1-4H3,(H,22,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7781 kcal/mol

Physical Properties
Molecular Weight: 404.531 g/mol	logS: -5.00257	SlogP: 3.50372	Reactive groups: 0

Topological Properties
Globularity: 0.178638	Sterimol/B1: 2.74397	Sterimol/B2: 4.77937	Sterimol/B3: 5.11679
Sterimol/B4: 9.54243	Sterimol/L: 16.5912

Surface and Volume Properties
Accessible surface: 673.804	Positive charged surface: 426.416	Negative charged surface: 247.389	Volume: 393.125
Hydrophobic surface: 525.589	Hydrophilic surface: 148.215

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.