MMsINC Database Search


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MMsINC code: MMs00907365

Type: Neutral
Formula: C₁₆H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC)c1cc2c(oc(C(O)=O)c2C)cc1

InChI:

InChI=1/C16H20N2O5S/c1-3-17-6-8-18(9-7-17)24(21,22)12-4-5-14-13(10-12)11(2)15(23-14)16(19)20/h4-5,10H,3,6-9H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4713 kcal/mol

Physical Properties
Molecular Weight: 352.411 g/mol	logS: -3.4005	SlogP: 1.76562	Reactive groups: 0

Topological Properties
Globularity: 0.0724674	Sterimol/B1: 2.44013	Sterimol/B2: 4.157	Sterimol/B3: 5.01584
Sterimol/B4: 6.16714	Sterimol/L: 18.1002

Surface and Volume Properties
Accessible surface: 574.205	Positive charged surface: 375.143	Negative charged surface: 193.829	Volume: 312.375
Hydrophobic surface: 390.906	Hydrophilic surface: 183.299

Pharmacophoric Properties
Hydrogen bond donors: 2	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.