MMsINC Database Search


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MMsINC code: MMs00870273

Type: Neutral
Formula: C₂₁H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N(CCc1ccccc1)CC(=O)NCC(C)C)c1ccc(OC)cc1

InChI:

InChI=1/C21H28N2O4S/c1-17(2)15-22-21(24)16-23(14-13-18-7-5-4-6-8-18)28(25,26)20-11-9-19(27-3)10-12-20/h4-12,17H,13-16H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.482 kcal/mol

Physical Properties
Molecular Weight: 404.531 g/mol	logS: -4.08151	SlogP: 2.70077	Reactive groups: 0

Topological Properties
Globularity: 0.12096	Sterimol/B1: 2.34097	Sterimol/B2: 2.41872	Sterimol/B3: 6.54193
Sterimol/B4: 10.0835	Sterimol/L: 15.9071

Surface and Volume Properties
Accessible surface: 697.214	Positive charged surface: 454.69	Negative charged surface: 242.524	Volume: 394.375
Hydrophobic surface: 572.046	Hydrophilic surface: 125.168

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.