MMsINC Database Search


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MMsINC code: MMs00746463

Type: Neutral
Formula: C₂₂H₂₅NO₄S

SMILES:

S(CCC(NC(=O)c1ccccc1)C(OCC(=O)c1ccc(cc1)CC)=O)C

InChI:

InChI=1/C22H25NO4S/c1-3-16-9-11-17(12-10-16)20(24)15-27-22(26)19(13-14-28-2)23-21(25)18-7-5-4-6-8-18/h4-12,19H,3,13-15H2,1-2H3,(H,23,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9733 kcal/mol

Physical Properties
Molecular Weight: 399.511 g/mol	logS: -6.22122	SlogP: 3.52657	Reactive groups: 0

Topological Properties
Globularity: 0.0218135	Sterimol/B1: 2.5267	Sterimol/B2: 4.0665	Sterimol/B3: 4.55796
Sterimol/B4: 7.99475	Sterimol/L: 21.3218

Surface and Volume Properties
Accessible surface: 726.627	Positive charged surface: 415.961	Negative charged surface: 310.667	Volume: 388.875
Hydrophobic surface: 570.956	Hydrophilic surface: 155.671

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.