MMsINC Database Search


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MMsINC code: MMs03505701

Type: Ionized
Formula: C₈H₁₄NO₄S-

SMILES:

S(CCC([NH2+]C(C(=O)[O-])C)C(=O)[O-])C

InChI:

InChI=1/C8H15NO4S/c1-5(7(10)11)9-6(8(12)13)3-4-14-2/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9072 kcal/mol

Physical Properties
Molecular Weight: 220.269 g/mol	logS: -1.36653	SlogP: -3.4402	Reactive groups: 0

Topological Properties
Globularity: 0.11987	Sterimol/B1: 2.11506	Sterimol/B2: 4.16181	Sterimol/B3: 4.30115
Sterimol/B4: 6.60718	Sterimol/L: 11.9081

Surface and Volume Properties
Accessible surface: 417.391	Positive charged surface: 211.679	Negative charged surface: 205.712	Volume: 196.625
Hydrophobic surface: 194.617	Hydrophilic surface: 222.774

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs03505700
PUBCHEM-ZINC06035957