MMsINC Database Search


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MMsINC code: MMs02310673

Type: Ionized
Formula: C₉H₁₈NOS+

SMILES:

S1CCCC1C(=O)CC[NH+](C)C

InChI:

InChI=1/C9H17NOS/c1-10(2)6-5-8(11)9-4-3-7-12-9/h9H,3-7H2,1-2H3/p+1/t9-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0869 kcal/mol

Physical Properties
Molecular Weight: 188.315 g/mol	logS: -1.22157	SlogP: -0.0143	Reactive groups: 1

Topological Properties
Globularity: 0.120524	Sterimol/B1: 2.22997	Sterimol/B2: 2.57934	Sterimol/B3: 4.58372
Sterimol/B4: 5.69544	Sterimol/L: 12.158

Surface and Volume Properties
Accessible surface: 409.018	Positive charged surface: 321.868	Negative charged surface: 87.1496	Volume: 198.625
Hydrophobic surface: 276.804	Hydrophilic surface: 132.214

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02310672
NCID-ZINC01675330