MMsINC Database Search


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MMsINC code: MMs00516043

Type: Neutral
Formula: C₂₄H₃₃NO₄S

SMILES:

S(=O)(=O)(NCCc1cc(OCC)c(OCC)cc1)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C24H33NO4S/c1-3-28-23-15-10-19(18-24(23)29-4-2)16-17-25-30(26,27)22-13-11-21(12-14-22)20-8-6-5-7-9-20/h10-15,18,20,25H,3-9,16-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5459 kcal/mol

Physical Properties
Molecular Weight: 431.597 g/mol	logS: -6.75539	SlogP: 5.05267	Reactive groups: 0

Topological Properties
Globularity: 0.125701	Sterimol/B1: 2.3407	Sterimol/B2: 3.159	Sterimol/B3: 7.60649
Sterimol/B4: 9.47619	Sterimol/L: 18.3736

Surface and Volume Properties
Accessible surface: 775.54	Positive charged surface: 533.662	Negative charged surface: 241.879	Volume: 428.625
Hydrophobic surface: 634.097	Hydrophilic surface: 141.443

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.