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MMsINC code: MMs03911784

Type: Neutral
Formula: C₁₁H₁₇NO₄S

SMILES:

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

InChI:

InChI=1/C11H17NO4S/c1-7(6-17-8(2)13)10(14)12-5-3-4-9(12)11(15)16/h7,9H,3-6H2,1-2H3,(H,15,16)/t7-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6098 kcal/mol

Physical Properties
Molecular Weight: 259.326 g/mol	logS: -1.67558	SlogP: 0.9778	Reactive groups: 0

Topological Properties
Globularity: 0.0806345	Sterimol/B1: 2.19635	Sterimol/B2: 2.47208	Sterimol/B3: 4.74346
Sterimol/B4: 6.67279	Sterimol/L: 14.6031

Surface and Volume Properties
Accessible surface: 477.348	Positive charged surface: 303.967	Negative charged surface: 173.382	Volume: 237
Hydrophobic surface: 293.301	Hydrophilic surface: 184.047

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03911785
SIAL-ZINC00058131