MMsINC Database Search


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MMsINC code: MMs01273209

Type: Neutral
Formula: C₂₁H₂₅NO₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(OCCOc2ccc(cc2)C)=O)c(cc1)C

InChI:

InChI=1/C21H25NO6S/c1-16-3-6-18(7-4-16)27-13-14-28-21(23)20-15-19(8-5-17(20)2)29(24,25)22-9-11-26-12-10-22/h3-8,15H,9-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.95 kcal/mol

Physical Properties
Molecular Weight: 419.498 g/mol	logS: -4.76421	SlogP: 2.56014	Reactive groups: 0

Topological Properties
Globularity: 0.0730724	Sterimol/B1: 3.73242	Sterimol/B2: 3.75176	Sterimol/B3: 3.78666
Sterimol/B4: 9.02701	Sterimol/L: 17.1214

Surface and Volume Properties
Accessible surface: 708.053	Positive charged surface: 473.428	Negative charged surface: 234.625	Volume: 386.125
Hydrophobic surface: 612.109	Hydrophilic surface: 95.944

Pharmacophoric Properties
Hydrogen bond donors: 0	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.