MMsINC Database Search


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MMsINC code: MMs01305033

Type: Neutral
Formula: C₁₇H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)N1CC(OC(C1)C)C

InChI:

InChI=1/C17H24N2O5S/c1-13-11-18(12-14(2)24-13)17(20)15-4-3-5-16(10-15)25(21,22)19-6-8-23-9-7-19/h3-5,10,13-14H,6-9,11-12H2,1-2H3/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9153 kcal/mol

Physical Properties
Molecular Weight: 368.454 g/mol	logS: -2.57596	SlogP: 0.9569	Reactive groups: 0

Topological Properties
Globularity: 0.125033	Sterimol/B1: 2.7826	Sterimol/B2: 3.60108	Sterimol/B3: 5.88793
Sterimol/B4: 7.05757	Sterimol/L: 16.8057

Surface and Volume Properties
Accessible surface: 597.827	Positive charged surface: 415.282	Negative charged surface: 182.546	Volume: 332.75
Hydrophobic surface: 449.853	Hydrophilic surface: 147.974

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.