MMsINC Database Search


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MMsINC code: MMs02407225

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-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2971 kcal/mol

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

Topological Properties
Globularity: 0.0822862	Sterimol/B1: 2.20964	Sterimol/B2: 3.42927	Sterimol/B3: 3.66119
Sterimol/B4: 4.89495	Sterimol/L: 12.743

Surface and Volume Properties
Accessible surface: 413.245	Positive charged surface: 337.131	Negative charged surface: 76.1144	Volume: 198.75
Hydrophobic surface: 295.557	Hydrophilic surface: 117.688

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:

MMs02407224
NCID-ZINC04802003