MMsINC Database Search


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MMsINC code: MMs02308910

Type: Ionized
Formula: C₈H₁₄NO₄S-

SMILES:

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

InChI:

InChI=1/C8H15NO4S/c1-14-5-3-6(8(12)13)9-4-2-7(10)11/h6,9H,2-5H2,1H3,(H,10,11)(H,12,13)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.243841 kcal/mol

Physical Properties
Molecular Weight: 220.269 g/mol	logS: -0.92124	SlogP: -3.4386	Reactive groups: 0

Topological Properties
Globularity: 0.102397	Sterimol/B1: 2.76476	Sterimol/B2: 3.01886	Sterimol/B3: 3.36983
Sterimol/B4: 7.60608	Sterimol/L: 12.3467

Surface and Volume Properties
Accessible surface: 431.528	Positive charged surface: 226.5	Negative charged surface: 205.028	Volume: 198.75
Hydrophobic surface: 196.63	Hydrophilic surface: 234.898

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

search links for this molecule:

Parent related molecule:

MMs02308909
NCID-ZINC01672830