MMsINC Database Search


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MMsINC code: MMs00017241

Type: Neutral
Formula: C₈H₁₇NO₂S

SMILES:

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

InChI:

InChI=1/C8H17NO2S/c1-2-3-5-12-6-4-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0774 kcal/mol

Physical Properties
Molecular Weight: 191.295 g/mol	logS: -1.51559	SlogP: 1.3217	Reactive groups: 0

Topological Properties
Globularity: 0.0388314	Sterimol/B1: 2.65737	Sterimol/B2: 3.01962	Sterimol/B3: 3.11559
Sterimol/B4: 3.98175	Sterimol/L: 15.2564

Surface and Volume Properties
Accessible surface: 434.06	Positive charged surface: 302.927	Negative charged surface: 131.132	Volume: 193.5
Hydrophobic surface: 234.217	Hydrophilic surface: 199.843

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.