MMsINC Database Search


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MMsINC code: MMs00931371

Type: Neutral
Formula: C₂₄H₃₁NO₄S

SMILES:

S1(=O)(=O)CC(N(Cc2ccc(cc2)C(C)C)C(=O)COc2c(cccc2C)C)CC1

InChI:

InChI=1/C24H31NO4S/c1-17(2)21-10-8-20(9-11-21)14-25(22-12-13-30(27,28)16-22)23(26)15-29-24-18(3)6-5-7-19(24)4/h5-11,17,22H,12-16H2,1-4H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.175 kcal/mol

Physical Properties
Molecular Weight: 429.581 g/mol	logS: -5.55682	SlogP: 4.28794	Reactive groups: 0

Topological Properties
Globularity: 0.141379	Sterimol/B1: 2.93401	Sterimol/B2: 5.85626	Sterimol/B3: 6.1483
Sterimol/B4: 7.31513	Sterimol/L: 15.3075

Surface and Volume Properties
Accessible surface: 711.827	Positive charged surface: 424.057	Negative charged surface: 287.77	Volume: 418.125
Hydrophobic surface: 572.299	Hydrophilic surface: 139.528

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.