MMsINC Database Search


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MMsINC code: MMs01296692

Type: Ionized
Formula: C₁₈H₁₈NO₅S+

SMILES:

S1(=O)(=O)c2c(ccc(c2)C(OCC[NH+](C)C)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C18H17NO5S/c1-19(2)9-10-24-18(21)12-7-8-14-16(11-12)25(22,23)15-6-4-3-5-13(15)17(14)20/h3-8,11H,9-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8165 kcal/mol

Physical Properties
Molecular Weight: 360.41 g/mol	logS: -4.03197	SlogP: 0.3651	Reactive groups: 0

Topological Properties
Globularity: 0.0315169	Sterimol/B1: 2.24781	Sterimol/B2: 4.34054	Sterimol/B3: 4.61506
Sterimol/B4: 4.82909	Sterimol/L: 17.8694

Surface and Volume Properties
Accessible surface: 593.686	Positive charged surface: 365.279	Negative charged surface: 228.407	Volume: 324.125
Hydrophobic surface: 401.313	Hydrophilic surface: 192.373

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

MMs01296691
ENAMINE-ZINC03178543