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CHEMBRIDGE-ZINC01798891

MMsINC code: MMs00698087

Type: Ionized
Formula: C₁₈H₁₃N₂O₄S₃-

SMILES:

S1\C(=C\c2sccc2)\C(=O)N(CCC(=O)Nc2cc(ccc2)C(=O)[O-])C1=S

InChI:

InChI=1/C18H14N2O4S3/c21-15(19-12-4-1-3-11(9-12)17(23)24)6-7-20-16(22)14(27-18(20)25)10-13-5-2-8-26-13/h1-5,8-10H,6-7H2,(H,19,21)(H,23,24)/p-1/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.722 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 417.51 g/mol	logS: -6.15282	SlogP: 2.3416	Reactive groups: 0

Topological Properties
Globularity: 0.0572119	Sterimol/B1: 2.27467	Sterimol/B2: 2.66491	Sterimol/B3: 5.64558
Sterimol/B4: 8.0078	Sterimol/L: 20.3157

Surface and Volume Properties
Accessible surface: 658.502	Positive charged surface: 258.855	Negative charged surface: 399.648	Volume: 350.875
Hydrophobic surface: 389.238	Hydrophilic surface: 269.264

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00698086
CHEMBRIDGE-ZINC01798891