MMsINC Database Search


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MMsINC code: MMs02479984

Type: Ionized
Formula: C₇H₁₂NO₂S-

SMILES:

S1CC(NC1CCC)C(=O)[O-]

InChI:

InChI=1/C7H13NO2S/c1-2-3-6-8-5(4-11-6)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/p-1/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4741 kcal/mol

Physical Properties
Molecular Weight: 174.244 g/mol	logS: -1.67942	SlogP: -0.4325	Reactive groups: 0

Topological Properties
Globularity: 0.0894321	Sterimol/B1: 2.87433	Sterimol/B2: 3.3269	Sterimol/B3: 3.40254
Sterimol/B4: 4.11092	Sterimol/L: 12.5852

Surface and Volume Properties
Accessible surface: 363.653	Positive charged surface: 220.965	Negative charged surface: 142.688	Volume: 162.625
Hydrophobic surface: 203.193	Hydrophilic surface: 160.46

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:

MMs02479983
NCID-ZINC05607325