MMsINC Database Search


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MMsINC code: MMs00931261

Type: Neutral
Formula: C₂₂H₂₇NO₄S

SMILES:

S1(=O)(=O)CC(N(C(=O)c2cc(OCCCC)ccc2)Cc2ccccc2)CC1

InChI:

InChI=1/C22H27NO4S/c1-2-3-13-27-21-11-7-10-19(15-21)22(24)23(16-18-8-5-4-6-9-18)20-12-14-28(25,26)17-20/h4-11,15,20H,2-3,12-14,16-17H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=211.412 kcal/mol

Physical Properties
Molecular Weight: 401.527 g/mol	logS: -4.74928	SlogP: 3.9614	Reactive groups: 0

Topological Properties
Globularity: 0.0490842	Sterimol/B1: 3.4231	Sterimol/B2: 3.89507	Sterimol/B3: 3.94895
Sterimol/B4: 7.48598	Sterimol/L: 19.9099

Surface and Volume Properties
Accessible surface: 659.437	Positive charged surface: 407.901	Negative charged surface: 251.536	Volume: 380.5
Hydrophobic surface: 541.478	Hydrophilic surface: 117.959

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.