MMsINC Database Search


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MMsINC code: MMs02265118

Type: Ionized
Formula: C₆H₉N₂O₂S-

SMILES:

S1CC(=NC(CC1)C(=O)[O-])N

InChI:

InChI=1/C6H10N2O2S/c7-5-3-11-2-1-4(8-5)6(9)10/h4H,1-3H2,(H2,7,8)(H,9,10)/p-1/t4-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4935 kcal/mol

Physical Properties
Molecular Weight: 173.216 g/mol	logS: -1.56265	SlogP: -1.401	Reactive groups: 0

Topological Properties
Globularity: 0.216739	Sterimol/B1: 2.54022	Sterimol/B2: 3.78586	Sterimol/B3: 3.83788
Sterimol/B4: 4.71793	Sterimol/L: 9.24975

Surface and Volume Properties
Accessible surface: 339.662	Positive charged surface: 203.251	Negative charged surface: 136.412	Volume: 148.625
Hydrophobic surface: 125.281	Hydrophilic surface: 214.381

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

MMs02265117
NCID-ZINC01615460