MMsINC Database Search


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MMsINC code: MMs02807723

Type: Ionized
Formula: C₆H₉N₂O₂S-

SMILES:

S=C1NC(CC(N1)C)C(=O)[O-]

InChI:

InChI=1/C6H10N2O2S/c1-3-2-4(5(9)10)8-6(11)7-3/h3-4H,2H2,1H3,(H,9,10)(H2,7,8,11)/p-1/t3-,4-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.385948 kcal/mol

Physical Properties
Molecular Weight: 173.216 g/mol	logS: -1.75508	SlogP: -1.6388	Reactive groups: 0

Topological Properties
Globularity: 0.111962	Sterimol/B1: 2.57448	Sterimol/B2: 3.14363	Sterimol/B3: 3.38893
Sterimol/B4: 6.54624	Sterimol/L: 10.2059

Surface and Volume Properties
Accessible surface: 341.967	Positive charged surface: 179.817	Negative charged surface: 162.15	Volume: 150.625
Hydrophobic surface: 120.296	Hydrophilic surface: 221.671

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02807722
PUBCHEM-ZINC01456649