MMsINC Database Search


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MMsINC code: MMs01278714

Type: Ionized
Formula: C₁₃H₁₈NO₄S-

SMILES:

S(=O)(=O)(N(CCC)CCC)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C13H19NO4S/c1-3-8-14(9-4-2)19(17,18)12-7-5-6-11(10-12)13(15)16/h5-7,10H,3-4,8-9H2,1-2H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5054 kcal/mol

Physical Properties
Molecular Weight: 284.356 g/mol	logS: -2.58625	SlogP: 0.8608	Reactive groups: 0

Topological Properties
Globularity: 0.185672	Sterimol/B1: 2.20575	Sterimol/B2: 2.73014	Sterimol/B3: 5.61761
Sterimol/B4: 8.02257	Sterimol/L: 14.0128

Surface and Volume Properties
Accessible surface: 486.603	Positive charged surface: 266.054	Negative charged surface: 220.549	Volume: 266.125
Hydrophobic surface: 301.229	Hydrophilic surface: 185.374

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01278713
ENAMINE-ZINC02655694