MMsINC Database Search


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MMsINC code: MMs00574433

Type: Neutral
Formula: C₁₅H₂₂N₂O₆S

SMILES:

S(=O)(=O)(NC1CC1)c1cc(OC)c(OC)cc1CCNC(OC)=O

InChI:

InChI=1/C15H22N2O6S/c1-21-12-8-10(6-7-16-15(18)23-3)14(9-13(12)22-2)24(19,20)17-11-4-5-11/h8-9,11,17H,4-7H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3081 kcal/mol

Physical Properties
Molecular Weight: 358.415 g/mol	logS: -2.16042	SlogP: 1.04297	Reactive groups: 0

Topological Properties
Globularity: 0.179601	Sterimol/B1: 2.31326	Sterimol/B2: 2.38583	Sterimol/B3: 6.32916
Sterimol/B4: 10.7335	Sterimol/L: 16.3617

Surface and Volume Properties
Accessible surface: 614.357	Positive charged surface: 460.854	Negative charged surface: 153.503	Volume: 320.25
Hydrophobic surface: 429.549	Hydrophilic surface: 184.808

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.