MMsINC Database Search


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MMsINC code: MMs00318938

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1cc(OCC)ccc1)c1ccc(cc1)C

InChI:

InChI=1/C21H26N2O4S/c1-3-27-19-6-4-5-18(15-19)22-21(24)17-11-13-23(14-12-17)28(25,26)20-9-7-16(2)8-10-20/h4-10,15,17H,3,11-14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2832 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -4.45524	SlogP: 3.43312	Reactive groups: 0

Topological Properties
Globularity: 0.0314497	Sterimol/B1: 2.34685	Sterimol/B2: 2.94837	Sterimol/B3: 4.75315
Sterimol/B4: 6.43637	Sterimol/L: 23.0907

Surface and Volume Properties
Accessible surface: 692.848	Positive charged surface: 441.07	Negative charged surface: 251.778	Volume: 380
Hydrophobic surface: 575.74	Hydrophilic surface: 117.108

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.