MMsINC Database Search


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MMsINC code: MMs01501645

Type: Neutral
Formula: C₂₃H₂₃NO₄S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(Oc1ccc(cc1)C(C)C)=O

InChI:

InChI=1/C23H23NO4S/c1-17(2)18-9-13-21(14-10-18)28-23(25)19-11-15-22(16-12-19)29(26,27)24(3)20-7-5-4-6-8-20/h4-17H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.996 kcal/mol

Physical Properties
Molecular Weight: 409.506 g/mol	logS: -6.74072	SlogP: 4.8543	Reactive groups: 0

Topological Properties
Globularity: 0.0492831	Sterimol/B1: 3.243	Sterimol/B2: 4.49651	Sterimol/B3: 4.59676
Sterimol/B4: 5.85545	Sterimol/L: 20.3005

Surface and Volume Properties
Accessible surface: 690.421	Positive charged surface: 408.176	Negative charged surface: 282.245	Volume: 390.25
Hydrophobic surface: 568.616	Hydrophilic surface: 121.805

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.