MMsINC Database Search


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MMsINC code: MMs03385230

Type: Neutral
Formula: C₇H₁₅NO₂S

SMILES:

S(CCC(N)C(O)=O)CCC

InChI:

InChI=1/C7H15NO2S/c1-2-4-11-5-3-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0822 kcal/mol

Physical Properties
Molecular Weight: 177.268 g/mol	logS: -1.00037	SlogP: 0.9316	Reactive groups: 0

Topological Properties
Globularity: 0.047057	Sterimol/B1: 2.78191	Sterimol/B2: 3.18378	Sterimol/B3: 3.32762
Sterimol/B4: 3.64625	Sterimol/L: 14.0757

Surface and Volume Properties
Accessible surface: 401.848	Positive charged surface: 275.379	Negative charged surface: 126.469	Volume: 175.375
Hydrophobic surface: 202.881	Hydrophilic surface: 198.967

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.