MMsINC Database Search


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MMsINC code: MMs02228250

Type: Neutral
Formula: C₉H₁₇NO₂S

SMILES:

S1CC(NC1CCCCC)C(O)=O

InChI:

InChI=1/C9H17NO2S/c1-2-3-4-5-8-10-7(6-13-8)9(11)12/h7-8,10H,2-6H2,1H3,(H,11,12)/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1391 kcal/mol

Physical Properties
Molecular Weight: 203.306 g/mol	logS: -2.44941	SlogP: 1.6824	Reactive groups: 0

Topological Properties
Globularity: 0.0525186	Sterimol/B1: 2.72033	Sterimol/B2: 3.38926	Sterimol/B3: 3.74211
Sterimol/B4: 4.12063	Sterimol/L: 15.3245

Surface and Volume Properties
Accessible surface: 431.483	Positive charged surface: 303.554	Negative charged surface: 127.928	Volume: 201
Hydrophobic surface: 258.614	Hydrophilic surface: 172.869

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

MMs02228251
NCID-ZINC01567152