MMsINC Database Search


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MMsINC code: MMs00570258

Type: Neutral
Formula: C₂₃H₃₁NO₄S

SMILES:

S(=O)(=O)(NC(C(OCCC(C)C)=O)c1ccccc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C23H31NO4S/c1-17(2)15-16-28-22(25)21(18-9-7-6-8-10-18)24-29(26,27)20-13-11-19(12-14-20)23(3,4)5/h6-14,17,21,24H,15-16H2,1-5H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2053 kcal/mol

Physical Properties
Molecular Weight: 417.57 g/mol	logS: -6.97793	SlogP: 4.6885	Reactive groups: 0

Topological Properties
Globularity: 0.0780515	Sterimol/B1: 3.78947	Sterimol/B2: 4.06175	Sterimol/B3: 4.97653
Sterimol/B4: 6.57301	Sterimol/L: 19.3293

Surface and Volume Properties
Accessible surface: 687.076	Positive charged surface: 433.638	Negative charged surface: 253.438	Volume: 413
Hydrophobic surface: 488.502	Hydrophilic surface: 198.574

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.