MMsINC Database Search


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MMsINC code: MMs00164451

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccc(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C21H26N2O4S/c1-16-3-9-20(10-4-16)28(25,26)23-13-11-18(12-14-23)21(24)22-15-17-5-7-19(27-2)8-6-17/h3-10,18H,11-15H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1159 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -4.07207	SlogP: 2.98712	Reactive groups: 0

Topological Properties
Globularity: 0.0464518	Sterimol/B1: 2.86329	Sterimol/B2: 2.96692	Sterimol/B3: 5.77598
Sterimol/B4: 7.1815	Sterimol/L: 21.0293

Surface and Volume Properties
Accessible surface: 694.156	Positive charged surface: 452.584	Negative charged surface: 241.572	Volume: 380
Hydrophobic surface: 586.439	Hydrophilic surface: 107.717

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.