MMsINC Database Search


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MMsINC code: MMs01508072

Type: Neutral
Formula: C₂₂H₂₅NO₆S

SMILES:

S1(=O)(=O)CC(N(C(=O)COC(=O)C(O)(c2ccccc2)c2ccccc2)CC)CC1

InChI:

InChI=1/C22H25NO6S/c1-2-23(19-13-14-30(27,28)16-19)20(24)15-29-21(25)22(26,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19,26H,2,13-16H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.331 kcal/mol

Physical Properties
Molecular Weight: 431.509 g/mol	logS: -4.18754	SlogP: 1.8128	Reactive groups: 0

Topological Properties
Globularity: 0.124528	Sterimol/B1: 2.2244	Sterimol/B2: 3.29934	Sterimol/B3: 5.45674
Sterimol/B4: 9.23237	Sterimol/L: 16.959

Surface and Volume Properties
Accessible surface: 691.056	Positive charged surface: 391.227	Negative charged surface: 299.829	Volume: 393
Hydrophobic surface: 530.888	Hydrophilic surface: 160.168

Pharmacophoric Properties
Hydrogen bond donors: 1	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.