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MMsINC code: MMs03310892

Type: Neutral
Formula: C₁₅H₂₂N₂O₇S

SMILES:

S(=O)(=O)(CC(C(=O)N1CCCC1C(O)=O)C)C1CC(=O)N(CC)C1=O

InChI:

InChI=1/C15H22N2O7S/c1-3-16-12(18)7-11(14(16)20)25(23,24)8-9(2)13(19)17-6-4-5-10(17)15(21)22/h9-11H,3-8H2,1-2H3,(H,21,22)/t9-,10+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.473 kcal/mol

Physical Properties
Molecular Weight: 374.414 g/mol	logS: -1.21206	SlogP: -0.7397	Reactive groups: 0

Topological Properties
Globularity: 0.0547565	Sterimol/B1: 3.28511	Sterimol/B2: 3.38213	Sterimol/B3: 3.49946
Sterimol/B4: 6.80076	Sterimol/L: 16.5167

Surface and Volume Properties
Accessible surface: 587.869	Positive charged surface: 367.179	Negative charged surface: 220.69	Volume: 320.625
Hydrophobic surface: 336.117	Hydrophilic surface: 251.752

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs03310893
PUBCHEM-ZINC05573489