MMsINC Database Search


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MMsINC code: MMs00976952

Type: Neutral
Formula: C₂₂H₂₇NO₄S

SMILES:

S1(=O)(=O)CC(N(C(=O)c2ccccc2OC)Cc2ccc(cc2)C(C)C)CC1

InChI:

InChI=1/C22H27NO4S/c1-16(2)18-10-8-17(9-11-18)14-23(19-12-13-28(25,26)15-19)22(24)20-6-4-5-7-21(20)27-3/h4-11,16,19H,12-15H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=265.364 kcal/mol

Physical Properties
Molecular Weight: 401.527 g/mol	logS: -5.20944	SlogP: 3.9145	Reactive groups: 0

Topological Properties
Globularity: 0.0823792	Sterimol/B1: 3.55857	Sterimol/B2: 4.45984	Sterimol/B3: 6.07099
Sterimol/B4: 6.74891	Sterimol/L: 17.1376

Surface and Volume Properties
Accessible surface: 642.578	Positive charged surface: 410.781	Negative charged surface: 231.797	Volume: 379.75
Hydrophobic surface: 506.83	Hydrophilic surface: 135.748

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.