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PUBCHEM-ZINC06485353

MMsINC code: MMs03761492

Type: Ionized
Formula: C₅H₁₄NO₂S+

SMILES:

S(CCC([NH3+])C(O)O)C

InChI:

InChI=1/C5H13NO2S/c1-9-3-2-4(6)5(7)8/h4-5,7-8H,2-3,6H2,1H3/p+1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.66104 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 152.238 g/mol	logS: 0.07319	SlogP: -1.3393	Reactive groups: 0

Topological Properties
Globularity: 0.087135	Sterimol/B1: 2.91145	Sterimol/B2: 2.91726	Sterimol/B3: 3.14141
Sterimol/B4: 3.5644	Sterimol/L: 12.12

Surface and Volume Properties
Accessible surface: 351.763	Positive charged surface: 256.399	Negative charged surface: 95.3646	Volume: 148.125
Hydrophobic surface: 169.69	Hydrophilic surface: 182.073

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03761491
PUBCHEM-ZINC06485353