MMsINC Database Search


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MMsINC code: MMs03210386

Type: Neutral
Formula: C₉H₁₉NO₂S

SMILES:

SCC(NC(CCCC)C)C(O)=O

InChI:

InChI=1/C9H19NO2S/c1-3-4-5-7(2)10-8(6-13)9(11)12/h7-8,10,13H,3-6H2,1-2H3,(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)=31.9542 kcal/mol

Physical Properties
Molecular Weight: 205.322 g/mol	logS: -2.22841	SlogP: 1.5377	Reactive groups: 1

Topological Properties
Globularity: 0.0993388	Sterimol/B1: 3.18933	Sterimol/B2: 3.76355	Sterimol/B3: 3.90448
Sterimol/B4: 5.65377	Sterimol/L: 13.2775

Surface and Volume Properties
Accessible surface: 428.967	Positive charged surface: 301.438	Negative charged surface: 127.529	Volume: 207.875
Hydrophobic surface: 264.341	Hydrophilic surface: 164.626

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

MMs03210387
PUBCHEM-ZINC05138396