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MMsINC code: MMs00905343

Type: Ionized
Formula: C₁₄H₉ClNO₂S-

SMILES:

Clc1ccc(cc1)Cn1c2c(scc2)cc1C(=O)[O-]

InChI:

InChI=1/C14H10ClNO2S/c15-10-3-1-9(2-4-10)8-16-11-5-6-19-13(11)7-12(16)14(17)18/h1-7H,8H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8897 kcal/mol

Physical Properties
Molecular Weight: 290.75 g/mol	logS: -4.0763	SlogP: 3.0344	Reactive groups: 0

Topological Properties
Globularity: 0.142976	Sterimol/B1: 3.23856	Sterimol/B2: 3.9871	Sterimol/B3: 4.82907
Sterimol/B4: 5.57179	Sterimol/L: 13.3117

Surface and Volume Properties
Accessible surface: 466.482	Positive charged surface: 169.935	Negative charged surface: 296.547	Volume: 247.875
Hydrophobic surface: 380.223	Hydrophilic surface: 86.259

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:

MMs00905342
CHEMDIV-ZINC03030945