MMsINC Database Search


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MMsINC code: MMs01782502

Type: Neutral
Formula: C₂₂H₂₃NO₆S

SMILES:

S(=O)(=O)(NC(C(Oc1cc2OC(=O)C=C(c2cc1)CCC)=O)C)c1ccc(cc1)C

InChI:

InChI=1/C22H23NO6S/c1-4-5-16-12-21(24)29-20-13-17(8-11-19(16)20)28-22(25)15(3)23-30(26,27)18-9-6-14(2)7-10-18/h6-13,15,23H,4-5H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4053 kcal/mol

Physical Properties
Molecular Weight: 429.493 g/mol	logS: -6.91145	SlogP: 3.36992	Reactive groups: 0

Topological Properties
Globularity: 0.0506099	Sterimol/B1: 3.29705	Sterimol/B2: 4.78053	Sterimol/B3: 5.30465
Sterimol/B4: 6.53355	Sterimol/L: 18.2508

Surface and Volume Properties
Accessible surface: 709.318	Positive charged surface: 393.558	Negative charged surface: 315.76	Volume: 390.875
Hydrophobic surface: 497.713	Hydrophilic surface: 211.605

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.