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MMsINC code: MMs03833355

Type: Neutral
Formula: C₂₂H₁₄ClNO₅S₂

SMILES:

Clc1ccc(cc1C(O)=O)-c1oc(cc1)\C=C\1/SC(=S)N(C/1=O)c1ccc(OC)cc
1

InChI:

InChI=1/C22H14ClNO5S2/c1-28-14-5-3-13(4-6-14)24-20(25)19(31-22(24)30)11-15-7-9-18(29-15)12-2-8-17(23)16(10-12)21(26)27/h2-11H,1H3,(H,26,27)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.742 kcal/mol

Physical Properties
Molecular Weight: 471.941 g/mol	logS: -8.96263	SlogP: 5.7126	Reactive groups: 0

Topological Properties
Globularity: 0.1205	Sterimol/B1: 2.06609	Sterimol/B2: 4.51758	Sterimol/B3: 5.45269
Sterimol/B4: 9.52216	Sterimol/L: 14.2714

Surface and Volume Properties
Accessible surface: 681.377	Positive charged surface: 334.954	Negative charged surface: 346.423	Volume: 393.875
Hydrophobic surface: 472.078	Hydrophilic surface: 209.299

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03833356
PUBCHEM-ZINC06645251