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MMsINC code: MMs00670227

Type: Ionized
Formula: C₁₅H₉Cl₂N₂O₃S-

SMILES:

Clc1c(cccc1Cl)C(=O)NC(=S)Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C15H10Cl2N2O3S/c16-11-6-2-5-10(12(11)17)13(20)19-15(23)18-9-4-1-3-8(7-9)14(21)22/h1-7H,(H,21,22)(H2,18,19,20,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.155 kcal/mol

Physical Properties
Molecular Weight: 368.22 g/mol	logS: -6.51679	SlogP: 2.4837	Reactive groups: 0

Topological Properties
Globularity: 0.0447313	Sterimol/B1: 3.0538	Sterimol/B2: 3.25098	Sterimol/B3: 4.3836
Sterimol/B4: 6.51866	Sterimol/L: 16.4154

Surface and Volume Properties
Accessible surface: 561.74	Positive charged surface: 195.688	Negative charged surface: 366.053	Volume: 299.875
Hydrophobic surface: 362.076	Hydrophilic surface: 199.664

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00670226
CHEMBRIDGE-ZINC01142137