MMsINC Database Search


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MMsINC code: MMs00271100

Type: Ionized
Formula: C₁₀H₁₈NO₄S-

SMILES:

S1(=O)(=O)CC(NC(CC(C)C)C(=O)[O-])CC1

InChI:

InChI=1/C10H19NO4S/c1-7(2)5-9(10(12)13)11-8-3-4-16(14,15)6-8/h7-9,11H,3-6H2,1-2H3,(H,12,13)/p-1/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5676 kcal/mol

Physical Properties
Molecular Weight: 248.323 g/mol	logS: -1.63497	SlogP: -1.0723	Reactive groups: 0

Topological Properties
Globularity: 0.153467	Sterimol/B1: 2.89262	Sterimol/B2: 3.24081	Sterimol/B3: 4.17531
Sterimol/B4: 6.66375	Sterimol/L: 12.2536

Surface and Volume Properties
Accessible surface: 445.798	Positive charged surface: 253.298	Negative charged surface: 192.5	Volume: 225.625
Hydrophobic surface: 249.326	Hydrophilic surface: 196.472

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00271099
ASINEX-ZINC02426863