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MMsINC code: MMs00722358

Type: Ionized
Formula: C₁₇H₁₁ClNO₄S₂-

SMILES:

Clc1cc(C)c(cc1)-c1oc(cc1)\C=C/1\SC(=S)N(CC(=O)[O-])C\1=O

InChI:

InChI=1/C17H12ClNO4S2/c1-9-6-10(18)2-4-12(9)13-5-3-11(23-13)7-14-16(22)19(8-15(20)21)17(24)25-14/h2-7H,8H2,1H3,(H,20,21)/p-1/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6833 kcal/mol

Physical Properties
Molecular Weight: 392.863 g/mol	logS: -7.8492	SlogP: 2.85952	Reactive groups: 0

Topological Properties
Globularity: 0.0788744	Sterimol/B1: 2.22269	Sterimol/B2: 4.46695	Sterimol/B3: 4.76322
Sterimol/B4: 7.18927	Sterimol/L: 15.8537

Surface and Volume Properties
Accessible surface: 567.132	Positive charged surface: 209.829	Negative charged surface: 357.303	Volume: 327
Hydrophobic surface: 364.227	Hydrophilic surface: 202.905

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00722357
CHEMBRIDGE-ZINC02833654