MMsINC Database Search


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MMsINC code: MMs01261784

Type: Neutral
Formula: C₂₄H₂₅NO₄S

SMILES:

s1cccc1C(OCC(=O)Nc1ccc(Oc2ccc(cc2)C(CC)(C)C)cc1)=O

InChI:

InChI=1/C24H25NO4S/c1-4-24(2,3)17-7-11-19(12-8-17)29-20-13-9-18(10-14-20)25-22(26)16-28-23(27)21-6-5-15-30-21/h5-15H,4,16H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.56 kcal/mol

Physical Properties
Molecular Weight: 423.533 g/mol	logS: -7.88722	SlogP: 6.0235	Reactive groups: 0

Topological Properties
Globularity: 0.0381392	Sterimol/B1: 3.23622	Sterimol/B2: 3.77219	Sterimol/B3: 4.28395
Sterimol/B4: 6.4895	Sterimol/L: 24.1478

Surface and Volume Properties
Accessible surface: 739.296	Positive charged surface: 414.983	Negative charged surface: 324.313	Volume: 407.25
Hydrophobic surface: 595.995	Hydrophilic surface: 143.301

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.