MMsINC Database Search


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MMsINC code: MMs01795406

Type: Neutral
Formula: C₂₂H₂₃NO₆S

SMILES:

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

InChI:

InChI=1/C22H23NO6S/c1-4-15-12-21(24)29-20-13-16(8-11-18(15)20)28-22(25)19(5-2)23-30(26,27)17-9-6-14(3)7-10-17/h6-13,19,23H,4-5H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7966 kcal/mol

Physical Properties
Molecular Weight: 429.493 g/mol	logS: -6.598	SlogP: 3.36992	Reactive groups: 0

Topological Properties
Globularity: 0.0665906	Sterimol/B1: 3.29265	Sterimol/B2: 4.42607	Sterimol/B3: 5.35536
Sterimol/B4: 8.10625	Sterimol/L: 16.2202

Surface and Volume Properties
Accessible surface: 673.79	Positive charged surface: 382.579	Negative charged surface: 291.212	Volume: 390.375
Hydrophobic surface: 476.22	Hydrophilic surface: 197.57

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.