MMsINC Database Search


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MMsINC code: MMs00897772

Type: Neutral
Formula: C₂₂H₃₃N₃O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccc(cc1)CC)N1CCC2(OCCO2)CC1

InChI:

InChI=1/C22H33N3O5S/c1-2-18-3-5-19(6-4-18)17-23-21(26)20-7-11-24(12-8-20)31(27,28)25-13-9-22(10-14-25)29-15-16-30-22/h3-6,20H,2,7-17H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.81787 kcal/mol

Physical Properties
Molecular Weight: 451.588 g/mol	logS: -3.52838	SlogP: 1.92727	Reactive groups: 0

Topological Properties
Globularity: 0.0655509	Sterimol/B1: 3.82618	Sterimol/B2: 4.24221	Sterimol/B3: 4.60118
Sterimol/B4: 7.60639	Sterimol/L: 20.6301

Surface and Volume Properties
Accessible surface: 735.878	Positive charged surface: 532.45	Negative charged surface: 203.428	Volume: 424.625
Hydrophobic surface: 603.765	Hydrophilic surface: 132.113

Pharmacophoric Properties
Hydrogen bond donors: 1	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.