MMsINC Database Search


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MMsINC code: MMs01439907

Type: Ionized
Formula: C₉H₁₃N₂O₂S-

SMILES:

s1cc(nc1NCCC(C)C)C(=O)[O-]

InChI:

InChI=1/C9H14N2O2S/c1-6(2)3-4-10-9-11-7(5-14-9)8(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7031 kcal/mol

Physical Properties
Molecular Weight: 213.281 g/mol	logS: -2.5949	SlogP: 0.9646	Reactive groups: 0

Topological Properties
Globularity: 0.0338436	Sterimol/B1: 2.47325	Sterimol/B2: 2.54057	Sterimol/B3: 3.42594
Sterimol/B4: 5.04571	Sterimol/L: 14.9861

Surface and Volume Properties
Accessible surface: 431.699	Positive charged surface: 238.516	Negative charged surface: 193.182	Volume: 198.375
Hydrophobic surface: 254.229	Hydrophilic surface: 177.47

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01439906
ENAMINE-ZINC03434729