MMsINC Database Search


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MMsINC code: MMs01501643

Type: Neutral
Formula: C₂₁H₂₅NO₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(Oc2ccc(cc2)C(C)C)=O)c(cc1)C

InChI:

InChI=1/C21H25NO5S/c1-15(2)17-5-7-18(8-6-17)27-21(23)20-14-19(9-4-16(20)3)28(24,25)22-10-12-26-13-11-22/h4-9,14-15H,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.004 kcal/mol

Physical Properties
Molecular Weight: 403.499 g/mol	logS: -5.68226	SlogP: 3.35852	Reactive groups: 0

Topological Properties
Globularity: 0.0475722	Sterimol/B1: 2.16277	Sterimol/B2: 2.60281	Sterimol/B3: 4.95716
Sterimol/B4: 9.69823	Sterimol/L: 18.8225

Surface and Volume Properties
Accessible surface: 672.69	Positive charged surface: 443.018	Negative charged surface: 229.672	Volume: 375.375
Hydrophobic surface: 547.607	Hydrophilic surface: 125.083

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.