MMsINC Database Search


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MMsINC code: MMs01948455

Type: Neutral
Formula: C₂₃H₂₁NO₄S

SMILES:

s1c2c(OC(NC(=O)CC(C)C)=C(C2=O)c2ccc(OC)cc2)c2c1cccc2

InChI:

InChI=1/C23H21NO4S/c1-13(2)12-18(25)24-23-19(14-8-10-15(27-3)11-9-14)20(26)22-21(28-23)16-6-4-5-7-17(16)29-22/h4-11,13H,12H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.226 kcal/mol

Physical Properties
Molecular Weight: 407.49 g/mol	logS: -7.72991	SlogP: 5.0161	Reactive groups: 1

Topological Properties
Globularity: 0.0523279	Sterimol/B1: 2.34958	Sterimol/B2: 3.04512	Sterimol/B3: 3.85641
Sterimol/B4: 11.7592	Sterimol/L: 18.4444

Surface and Volume Properties
Accessible surface: 677.485	Positive charged surface: 412.151	Negative charged surface: 260.1	Volume: 376.75
Hydrophobic surface: 574.07	Hydrophilic surface: 103.415

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.