MMsINC Database Search


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MMsINC code: MMs02290489

Type: Neutral
Formula: C₂₂H₂₇NO₆S

SMILES:

S(OCCC1OC(N(C1)C(OCc1ccccc1)=O)(C)C)(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C22H27NO6S/c1-17-9-11-20(12-10-17)30(25,26)28-14-13-19-15-23(22(2,3)29-19)21(24)27-16-18-7-5-4-6-8-18/h4-12,19H,13-16H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.378 kcal/mol

Physical Properties
Molecular Weight: 433.525 g/mol	logS: -5.36898	SlogP: 4.13052	Reactive groups: 0

Topological Properties
Globularity: 0.0902778	Sterimol/B1: 2.41703	Sterimol/B2: 2.98451	Sterimol/B3: 6.71864
Sterimol/B4: 9.32023	Sterimol/L: 18.8682

Surface and Volume Properties
Accessible surface: 750.882	Positive charged surface: 445.876	Negative charged surface: 305.007	Volume: 404
Hydrophobic surface: 610.879	Hydrophilic surface: 140.003

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.