MMsINC Database Search


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MMsINC code: MMs00895331

Type: Neutral
Formula: C₂₂H₂₇NO₄S

SMILES:

S(=O)(=O)(CCC(=O)N1CCC(CC1)Cc1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C22H27NO4S/c1-27-20-7-9-21(10-8-20)28(25,26)16-13-22(24)23-14-11-19(12-15-23)17-18-5-3-2-4-6-18/h2-10,19H,11-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5355 kcal/mol

Physical Properties
Molecular Weight: 401.527 g/mol	logS: -4.29598	SlogP: 3.34027	Reactive groups: 0

Topological Properties
Globularity: 0.0455609	Sterimol/B1: 2.29835	Sterimol/B2: 4.81477	Sterimol/B3: 5.05844
Sterimol/B4: 5.46201	Sterimol/L: 22.2119

Surface and Volume Properties
Accessible surface: 691.828	Positive charged surface: 446.687	Negative charged surface: 245.141	Volume: 383.25
Hydrophobic surface: 595.316	Hydrophilic surface: 96.512

Pharmacophoric Properties
Hydrogen bond donors: 0	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.