MMsINC Database Search


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MMsINC code: MMs01133440

Type: Ionized
Formula: C₁₈H₁₈NO₄S-

SMILES:

S1CC(NC1c1cc(OCc2ccccc2)c(OC)cc1)C(=O)[O-]

InChI:

InChI=1/C18H19NO4S/c1-22-15-8-7-13(17-19-14(11-24-17)18(20)21)9-16(15)23-10-12-5-3-2-4-6-12/h2-9,14,17,19H,10-11H2,1H3,(H,20,21)/p-1/t14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1838 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -4.27178	SlogP: 2.0896	Reactive groups: 0

Topological Properties
Globularity: 0.0791667	Sterimol/B1: 2.07685	Sterimol/B2: 4.11329	Sterimol/B3: 4.62764
Sterimol/B4: 8.68716	Sterimol/L: 16.9491

Surface and Volume Properties
Accessible surface: 603.842	Positive charged surface: 360.835	Negative charged surface: 243.007	Volume: 320.625
Hydrophobic surface: 445.409	Hydrophilic surface: 158.433

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs01133439
COMGENEX-ZINC04373771