MMsINC Database Search


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MMsINC code: MMs00290792

Type: Ionized
Formula: C₈H₁₈NO₂S+

SMILES:

S1(=O)(=O)CC([NH+](CC)CC)CC1

InChI:

InChI=1/C8H17NO2S/c1-3-9(4-2)8-5-6-12(10,11)7-8/h8H,3-7H2,1-2H3/p+1/t8-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4618 kcal/mol

Physical Properties
Molecular Weight: 192.303 g/mol	logS: -0.58024	SlogP: -0.9018	Reactive groups: 0

Topological Properties
Globularity: 0.250124	Sterimol/B1: 2.2382	Sterimol/B2: 3.26051	Sterimol/B3: 3.83607
Sterimol/B4: 6.62794	Sterimol/L: 10.3049

Surface and Volume Properties
Accessible surface: 394.175	Positive charged surface: 257.531	Negative charged surface: 136.645	Volume: 190
Hydrophobic surface: 260.725	Hydrophilic surface: 133.45

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00290791
ASINEX-ZINC03865820