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NCID-ZINC01737177

MMsINC code: MMs02358251

Type: Ionized
Formula: C₅HCl₂O₂S-

SMILES:

Clc1cc(sc1Cl)C(=O)[O-]

InChI:

InChI=1/C5H2Cl2O2S/c6-2-1-3(5(8)9)10-4(2)7/h1H,(H,8,9)/p-1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.0133 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 196.033 g/mol	logS: -3.20124	SlogP: 1.4184	Reactive groups: 0

Topological Properties
Globularity: 1.89447e-08	Sterimol/B1: 2.18422	Sterimol/B2: 2.18578	Sterimol/B3: 2.93375
Sterimol/B4: 4.75153	Sterimol/L: 9.80383

Surface and Volume Properties
Accessible surface: 313.687	Positive charged surface: 51.7773	Negative charged surface: 261.909	Volume: 134.375
Hydrophobic surface: 222.932	Hydrophilic surface: 90.755

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

MMs02358250
NCID-ZINC01737177