MMsINC Database Search


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MMsINC code: MMs00302006

Type: Neutral
Formula: C₁₉H₂₁NO₅S

SMILES:

S1(=O)(=O)CC(NC(=O)COc2ccc(Oc3ccc(cc3)C)cc2)CC1

InChI:

InChI=1/C19H21NO5S/c1-14-2-4-17(5-3-14)25-18-8-6-16(7-9-18)24-12-19(21)20-15-10-11-26(22,23)13-15/h2-9,15H,10-13H2,1H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4634 kcal/mol

Physical Properties
Molecular Weight: 375.445 g/mol	logS: -4.32624	SlogP: 2.46942	Reactive groups: 0

Topological Properties
Globularity: 0.0298282	Sterimol/B1: 2.17495	Sterimol/B2: 3.37008	Sterimol/B3: 4.07295
Sterimol/B4: 6.35154	Sterimol/L: 21.0963

Surface and Volume Properties
Accessible surface: 645.824	Positive charged surface: 375.826	Negative charged surface: 269.998	Volume: 342.75
Hydrophobic surface: 517.358	Hydrophilic surface: 128.466

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.