MMsINC Database Search


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MMsINC code: MMs03911787

Type: Ionized
Formula: C₁₁H₁₆NO₄S-

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)/p-1/t7-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6986 kcal/mol

Physical Properties
Molecular Weight: 258.318 g/mol	logS: -1.93603	SlogP: -0.3569	Reactive groups: 0

Topological Properties
Globularity: 0.0928429	Sterimol/B1: 1.99534	Sterimol/B2: 3.96941	Sterimol/B3: 4.53092
Sterimol/B4: 5.04081	Sterimol/L: 14.6656

Surface and Volume Properties
Accessible surface: 471.567	Positive charged surface: 278.902	Negative charged surface: 192.664	Volume: 234.125
Hydrophobic surface: 288.773	Hydrophilic surface: 182.794

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03911786
SIAL-ZINC00058133