MMsINC Database Search


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MMsINC code: MMs02160036

Type: Ionized
Formula: C₇H₁₂NO₃S-

SMILES:

S(C(C)C)CC(=O)NCC(=O)[O-]

InChI:

InChI=1/C7H13NO3S/c1-5(2)12-4-6(9)8-3-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9687 kcal/mol

Physical Properties
Molecular Weight: 190.243 g/mol	logS: -1.6657	SlogP: -1.0059	Reactive groups: 0

Topological Properties
Globularity: 0.0773571	Sterimol/B1: 2.54847	Sterimol/B2: 2.56032	Sterimol/B3: 3.81467
Sterimol/B4: 5.37417	Sterimol/L: 13.6239

Surface and Volume Properties
Accessible surface: 399.581	Positive charged surface: 232.883	Negative charged surface: 166.697	Volume: 175
Hydrophobic surface: 192.093	Hydrophilic surface: 207.488

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02160035
MAYBRIDGE-ZINC03053199