MMsINC Database Search


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MMsINC code: MMs03211002

Type: Ionized
Formula: C₁₇H₂₄NO₃S-

SMILES:

SCC(Cc1ccccc1)C(=O)NCCCCCCC(=O)[O-]

InChI:

InChI=1/C17H25NO3S/c19-16(20)10-6-1-2-7-11-18-17(21)15(13-22)12-14-8-4-3-5-9-14/h3-5,8-9,15,22H,1-2,6-7,10-13H2,(H,18,21)(H,19,20)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4184 kcal/mol

Physical Properties
Molecular Weight: 322.449 g/mol	logS: -3.59616	SlogP: 1.59167	Reactive groups: 1

Topological Properties
Globularity: 0.0444044	Sterimol/B1: 3.3476	Sterimol/B2: 3.92202	Sterimol/B3: 4.44722
Sterimol/B4: 5.17483	Sterimol/L: 21.1248

Surface and Volume Properties
Accessible surface: 631.186	Positive charged surface: 393.731	Negative charged surface: 237.455	Volume: 324.75
Hydrophobic surface: 456.229	Hydrophilic surface: 174.957

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03211001
PUBCHEM-ZINC05138990