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MMsINC code: MMs02422773

Type: Neutral
Formula: C₁₃H₂₀N₂O₅S

SMILES:

S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(OCC(C)C)=O

InChI:

InChI=1/C13H20N2O5S/c1-6(2)5-20-12(19)14-7-9(16)15-8(11(17)18)13(3,4)21-10(7)15/h6-8,10H,5H2,1-4H3,(H,14,19)(H,17,18)/t7-,8+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2075 kcal/mol

Physical Properties
Molecular Weight: 316.378 g/mol	logS: -2.45781	SlogP: 0.8841	Reactive groups: 0

Topological Properties
Globularity: 0.0813363	Sterimol/B1: 2.45572	Sterimol/B2: 3.3917	Sterimol/B3: 4.66852
Sterimol/B4: 6.10787	Sterimol/L: 15.4615

Surface and Volume Properties
Accessible surface: 547.45	Positive charged surface: 307.733	Negative charged surface: 206.039	Volume: 282.75
Hydrophobic surface: 267.994	Hydrophilic surface: 279.456

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02422774
NCID-ZINC04974729