MMsINC Database Search


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MMsINC code: MMs00169640

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCc1ccc(OC)cc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2939 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -3.65962	SlogP: 2.45477	Reactive groups: 0

Topological Properties
Globularity: 0.0308333	Sterimol/B1: 3.20153	Sterimol/B2: 3.56658	Sterimol/B3: 4.34506
Sterimol/B4: 4.61711	Sterimol/L: 23.3242

Surface and Volume Properties
Accessible surface: 697.645	Positive charged surface: 453.868	Negative charged surface: 243.777	Volume: 382.875
Hydrophobic surface: 595.103	Hydrophilic surface: 102.542

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.