MMsINC Database Search


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MMsINC code: MMs02902594

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4016 kcal/mol

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

Topological Properties
Globularity: 0.314622	Sterimol/B1: 3.32465	Sterimol/B2: 3.42372	Sterimol/B3: 3.42942
Sterimol/B4: 4.58875	Sterimol/L: 9.56923

Surface and Volume Properties
Accessible surface: 342.959	Positive charged surface: 196.305	Negative charged surface: 146.654	Volume: 161
Hydrophobic surface: 172.673	Hydrophilic surface: 170.286

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:

MMs02902593
PUBCHEM-ZINC02570070