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MMsINC code: MMs03506608

Type: Neutral
Formula: C₁₀H₁₇NO₅S

SMILES:

S(=O)(=O)(CC(C(=O)N1CCCC1C(O)=O)C)C

InChI:

InChI=1/C10H17NO5S/c1-7(6-17(2,15)16)9(12)11-5-3-4-8(11)10(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9606 kcal/mol

Physical Properties
Molecular Weight: 263.314 g/mol	logS: -0.4002	SlogP: -0.2573	Reactive groups: 0

Topological Properties
Globularity: 0.0917169	Sterimol/B1: 2.13977	Sterimol/B2: 3.18189	Sterimol/B3: 4.4541
Sterimol/B4: 5.46171	Sterimol/L: 13.6374

Surface and Volume Properties
Accessible surface: 453.506	Positive charged surface: 280.845	Negative charged surface: 172.661	Volume: 227.625
Hydrophobic surface: 273.32	Hydrophilic surface: 180.186

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03506609
PUBCHEM-ZINC06036721