MMsINC Database Search


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MMsINC code: MMs02586153

Type: Neutral
Formula: C₂₄H₃₁NO₄S

SMILES:

S1(=O)(=O)CC(N(C(=O)COc2ccc(cc2)C(C)(C)C)CCc2ccccc2)CC1

InChI:

InChI=1/C24H31NO4S/c1-24(2,3)20-9-11-22(12-10-20)29-17-23(26)25(21-14-16-30(27,28)18-21)15-13-19-7-5-4-6-8-19/h4-12,21H,13-18H2,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.062 kcal/mol

Physical Properties
Molecular Weight: 429.581 g/mol	logS: -5.81257	SlogP: 3.62127	Reactive groups: 0

Topological Properties
Globularity: 0.0486316	Sterimol/B1: 2.16967	Sterimol/B2: 5.10594	Sterimol/B3: 6.01243
Sterimol/B4: 8.54354	Sterimol/L: 17.9144

Surface and Volume Properties
Accessible surface: 727.577	Positive charged surface: 422.886	Negative charged surface: 304.691	Volume: 421.125
Hydrophobic surface: 578.071	Hydrophilic surface: 149.506

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.