MMsINC Database Search


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MMsINC code: MMs02366981

Type: Ionized
Formula: C₁₅H₂₂NO₄S-

SMILES:

S(=O)(=O)(NCC(CCCC)CC)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C15H23NO4S/c1-3-5-7-12(4-2)11-16-21(19,20)14-9-6-8-13(10-14)15(17)18/h6,8-10,12,16H,3-5,7,11H2,1-2H3,(H,17,18)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.88292 kcal/mol

Physical Properties
Molecular Weight: 312.41 g/mol	logS: -4.24434	SlogP: 1.5448	Reactive groups: 0

Topological Properties
Globularity: 0.129753	Sterimol/B1: 2.36087	Sterimol/B2: 4.08664	Sterimol/B3: 4.23488
Sterimol/B4: 8.93031	Sterimol/L: 13.4247

Surface and Volume Properties
Accessible surface: 575.368	Positive charged surface: 324.032	Negative charged surface: 251.336	Volume: 299.5
Hydrophobic surface: 362.63	Hydrophilic surface: 212.738

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

MMs02366980
NCID-ZINC01760467