MMsINC Database Search


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MMsINC code: MMs01625486

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)CCC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C21H26N2O4S/c1-17-2-4-19(5-3-17)16-22-21(24)11-8-18-6-9-20(10-7-18)28(25,26)23-12-14-27-15-13-23/h2-7,9-10H,8,11-16H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4381 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -3.92126	SlogP: 2.53129	Reactive groups: 0

Topological Properties
Globularity: 0.0413865	Sterimol/B1: 2.18617	Sterimol/B2: 3.59701	Sterimol/B3: 3.67029
Sterimol/B4: 6.36786	Sterimol/L: 22.5888

Surface and Volume Properties
Accessible surface: 716.137	Positive charged surface: 464.566	Negative charged surface: 251.571	Volume: 380.875
Hydrophobic surface: 595.929	Hydrophilic surface: 120.208

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.