MMsINC Database Search


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MMsINC code: MMs02533229

Type: Neutral
Formula: C₂₃H₃₀N₂O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)CCCOc1ccccc1OCC)c1ccc(cc1)C

InChI:

InChI=1/C23H30N2O5S/c1-3-29-21-7-4-5-8-22(21)30-18-6-9-23(26)24-14-16-25(17-15-24)31(27,28)20-12-10-19(2)11-13-20/h4-5,7-8,10-13H,3,6,9,14-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7032 kcal/mol

Physical Properties
Molecular Weight: 446.568 g/mol	logS: -4.29378	SlogP: 3.08582	Reactive groups: 0

Topological Properties
Globularity: 0.0661862	Sterimol/B1: 2.75238	Sterimol/B2: 2.87507	Sterimol/B3: 6.82139
Sterimol/B4: 7.37369	Sterimol/L: 22.2212

Surface and Volume Properties
Accessible surface: 772.563	Positive charged surface: 515.551	Negative charged surface: 257.012	Volume: 426.125
Hydrophobic surface: 654.604	Hydrophilic surface: 117.959

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.