MMsINC Database Search


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MMsINC code: MMs02446316

Type: Ionized
Formula: C₇H₁₂NO₂S-

SMILES:

S1CC(NC1(CC)C)C(=O)[O-]

InChI:

InChI=1/C7H13NO2S/c1-3-7(2)8-5(4-11-7)6(9)10/h5,8H,3-4H2,1-2H3,(H,9,10)/p-1/t5-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0079 kcal/mol

Physical Properties
Molecular Weight: 174.244 g/mol	logS: -1.66664	SlogP: -0.4325	Reactive groups: 0

Topological Properties
Globularity: 0.200685	Sterimol/B1: 2.89442	Sterimol/B2: 3.14792	Sterimol/B3: 3.7414
Sterimol/B4: 4.34386	Sterimol/L: 10.9225

Surface and Volume Properties
Accessible surface: 351.864	Positive charged surface: 209.37	Negative charged surface: 142.493	Volume: 162.125
Hydrophobic surface: 181.5	Hydrophilic surface: 170.364

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:

MMs02446315
NCID-ZINC05180972