MMsINC Database Search


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MMsINC code: MMs01715668

Type: Neutral
Formula: C₁₇H₁₆N₂O₅S

SMILES:

S1CC(N2C1(CCC2=O)C)C(OCN1C(=O)c2c(cccc2)C1=O)=O

InChI:

InChI=1/C17H16N2O5S/c1-17-7-6-13(20)19(17)12(8-25-17)16(23)24-9-18-14(21)10-4-2-3-5-11(10)15(18)22/h2-5,12H,6-9H2,1H3/t12-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.954 kcal/mol

Physical Properties
Molecular Weight: 360.39 g/mol	logS: -3.8714	SlogP: 1.2373	Reactive groups: 0

Topological Properties
Globularity: 0.0715538	Sterimol/B1: 2.19555	Sterimol/B2: 4.41088	Sterimol/B3: 4.85218
Sterimol/B4: 5.11687	Sterimol/L: 15.8285

Surface and Volume Properties
Accessible surface: 557.434	Positive charged surface: 331.18	Negative charged surface: 226.254	Volume: 311.5
Hydrophobic surface: 377.445	Hydrophilic surface: 179.989

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.