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ENAMINE-ZINC05070273

MMsINC code: MMs01582374

Type: Ionized
Formula: C₂₁H₁₈NO₄S₂-

SMILES:

S1\C(=C\c2cc(OCc3ccccc3)ccc2)\C(=O)N(CCCC(=O)[O-])C1=S

InChI:

InChI=1/C21H19NO4S2/c23-19(24)10-5-11-22-20(25)18(28-21(22)27)13-16-8-4-9-17(12-16)26-14-15-6-2-1-3-7-15/h1-4,6-9,12-13H,5,10-11,14H2,(H,23,24)/p-1/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9218 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 412.51 g/mol	logS: -6.39621	SlogP: 3.2633	Reactive groups: 0

Topological Properties
Globularity: 0.0919484	Sterimol/B1: 2.51819	Sterimol/B2: 4.06431	Sterimol/B3: 5.24616
Sterimol/B4: 10.0708	Sterimol/L: 16.2562

Surface and Volume Properties
Accessible surface: 687.258	Positive charged surface: 332.191	Negative charged surface: 355.067	Volume: 376.75
Hydrophobic surface: 452.706	Hydrophilic surface: 234.552

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs01582373
ENAMINE-ZINC05070273