MMsINC Database Search


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MMsINC code: MMs01943674

Type: Neutral
Formula: C₂₂H₂₇NO₅S

SMILES:

S1(=O)(=O)CC(N(C(=O)c2ccccc2OCC)Cc2ccc(OCC)cc2)CC1

InChI:

InChI=1/C22H27NO5S/c1-3-27-19-11-9-17(10-12-19)15-23(18-13-14-29(25,26)16-18)22(24)20-7-5-6-8-21(20)28-4-2/h5-12,18H,3-4,13-16H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=263.997 kcal/mol

Physical Properties
Molecular Weight: 417.526 g/mol	logS: -4.40988	SlogP: 3.5799	Reactive groups: 0

Topological Properties
Globularity: 0.0689823	Sterimol/B1: 2.72758	Sterimol/B2: 5.07668	Sterimol/B3: 6.1392
Sterimol/B4: 7.38125	Sterimol/L: 17.7871

Surface and Volume Properties
Accessible surface: 671.135	Positive charged surface: 421.668	Negative charged surface: 249.467	Volume: 384.625
Hydrophobic surface: 526.417	Hydrophilic surface: 144.718

Pharmacophoric Properties
Hydrogen bond donors: 0	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.