MMsINC Database Search


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MMsINC code: MMs02777820

Type: Neutral
Formula: C₂₁H₂₆N₂O₆S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1ccc(cc1)C(OCC)=O)C)c1ccc(OCC)cc1)C

InChI:

InChI=1/C21H26N2O6S/c1-5-28-19-13-11-18(12-14-19)23(30(4,26)27)15(3)20(24)22-17-9-7-16(8-10-17)21(25)29-6-2/h7-15H,5-6H2,1-4H3,(H,22,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.615 kcal/mol

Physical Properties
Molecular Weight: 434.513 g/mol	logS: -4.70861	SlogP: 3.0552	Reactive groups: 0

Topological Properties
Globularity: 0.0647401	Sterimol/B1: 2.20576	Sterimol/B2: 3.93987	Sterimol/B3: 4.4464
Sterimol/B4: 11.5145	Sterimol/L: 17.1122

Surface and Volume Properties
Accessible surface: 735.681	Positive charged surface: 460.222	Negative charged surface: 275.46	Volume: 400.875
Hydrophobic surface: 548.512	Hydrophilic surface: 187.169

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.