MMsINC Database Search


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MMsINC code: MMs02871599

Type: Neutral
Formula: C₂₄H₂₅NO₄S

SMILES:

s1cc(-c2cc(ccc2C)C)c(C(OCC)=O)c1NC(=O)c1cc(OCC)ccc1

InChI:

InChI=1/C24H25NO4S/c1-5-28-18-9-7-8-17(13-18)22(26)25-23-21(24(27)29-6-2)20(14-30-23)19-12-15(3)10-11-16(19)4/h7-14H,5-6H2,1-4H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.786 kcal/mol

Physical Properties
Molecular Weight: 423.533 g/mol	logS: -7.78063	SlogP: 5.85964	Reactive groups: 0

Topological Properties
Globularity: 0.0595979	Sterimol/B1: 3.75922	Sterimol/B2: 3.97061	Sterimol/B3: 5.21207
Sterimol/B4: 7.66446	Sterimol/L: 21.3855

Surface and Volume Properties
Accessible surface: 731.727	Positive charged surface: 445.297	Negative charged surface: 286.43	Volume: 407.875
Hydrophobic surface: 628.847	Hydrophilic surface: 102.88

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