MMsINC Database Search


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MMsINC code: MMs03519707

Type: Ionized
Formula: C₇H₁₂NO₂S-

SMILES:

S1C(C)(C)C(NC1C)C(=O)[O-]

InChI:

InChI=1/C7H13NO2S/c1-4-8-5(6(9)10)7(2,3)11-4/h4-5,8H,1-3H3,(H,9,10)/p-1/t4-,5+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2361 kcal/mol

Physical Properties
Molecular Weight: 174.244 g/mol	logS: -1.61685	SlogP: -0.4341	Reactive groups: 0

Topological Properties
Globularity: 0.228351	Sterimol/B1: 3.28054	Sterimol/B2: 3.37614	Sterimol/B3: 3.45619
Sterimol/B4: 5.47399	Sterimol/L: 9.66073

Surface and Volume Properties
Accessible surface: 341.108	Positive charged surface: 200.675	Negative charged surface: 140.433	Volume: 161.75
Hydrophobic surface: 170.849	Hydrophilic surface: 170.259

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

MMs03519706
PUBCHEM-ZINC06066796