MMsINC Database Search


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MMsINC code: MMs02479983

Type: Neutral
Formula: C₇H₁₃NO₂S

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)/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1646 kcal/mol

Physical Properties
Molecular Weight: 175.252 g/mol	logS: -1.41897	SlogP: 0.9022	Reactive groups: 0

Topological Properties
Globularity: 0.078088	Sterimol/B1: 2.6558	Sterimol/B2: 3.38081	Sterimol/B3: 3.65364
Sterimol/B4: 4.18414	Sterimol/L: 12.8523

Surface and Volume Properties
Accessible surface: 369.104	Positive charged surface: 246.986	Negative charged surface: 122.118	Volume: 167
Hydrophobic surface: 197.482	Hydrophilic surface: 171.622

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02479984
NCID-ZINC05607325