MMsINC Database Search


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MMsINC code: MMs01441886

Type: Neutral
Formula: C₂₁H₂₆N₂O₆S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(OCC(=O)Nc1cc(ccc1OC)C)=O

InChI:

InChI=1/C21H26N2O6S/c1-5-23(6-2)30(26,27)17-10-8-16(9-11-17)21(25)29-14-20(24)22-18-13-15(3)7-12-19(18)28-4/h7-13H,5-6,14H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0303 kcal/mol

Physical Properties
Molecular Weight: 434.513 g/mol	logS: -4.85532	SlogP: 2.82962	Reactive groups: 0

Topological Properties
Globularity: 0.0219781	Sterimol/B1: 2.45005	Sterimol/B2: 3.43815	Sterimol/B3: 5.22036
Sterimol/B4: 7.13748	Sterimol/L: 21.2861

Surface and Volume Properties
Accessible surface: 732.331	Positive charged surface: 475.213	Negative charged surface: 257.119	Volume: 399.5
Hydrophobic surface: 552.202	Hydrophilic surface: 180.129

Pharmacophoric Properties
Hydrogen bond donors: 1	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.