MMsINC Database Search


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MMsINC code: MMs00525564

Type: Neutral
Formula: C₂₃H₂₁NO₂S

SMILES:

S(CC)c1ccc(NC(=O)CC2c3c(Oc4c2cccc4)cccc3)cc1

InChI:

InChI=1/C23H21NO2S/c1-2-27-17-13-11-16(12-14-17)24-23(25)15-20-18-7-3-5-9-21(18)26-22-10-6-4-8-19(20)22/h3-14,20H,2,15H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.897 kcal/mol

Physical Properties
Molecular Weight: 375.492 g/mol	logS: -6.83828	SlogP: 6.065	Reactive groups: 0

Topological Properties
Globularity: 0.216059	Sterimol/B1: 3.60527	Sterimol/B2: 5.93098	Sterimol/B3: 5.97586
Sterimol/B4: 6.098	Sterimol/L: 15.3062

Surface and Volume Properties
Accessible surface: 646.883	Positive charged surface: 381.272	Negative charged surface: 265.611	Volume: 362.125
Hydrophobic surface: 564.519	Hydrophilic surface: 82.364

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