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MMsINC code: MMs03188587

Type: Ionized
Formula: C₁₄H₉Cl₂N₂O₂S-

SMILES:

Clc1cc(NC(=S)Nc2ccc(cc2)C(=O)[O-])ccc1Cl

InChI:

InChI=1/C14H10Cl2N2O2S/c15-11-6-5-10(7-12(11)16)18-14(21)17-9-3-1-8(2-4-9)13(19)20/h1-7H,(H,19,20)(H2,17,18,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5009 kcal/mol

Physical Properties
Molecular Weight: 340.21 g/mol	logS: -6.16712	SlogP: 3.1658	Reactive groups: 0

Topological Properties
Globularity: 0.0332808	Sterimol/B1: 2.45301	Sterimol/B2: 2.92735	Sterimol/B3: 3.48818
Sterimol/B4: 5.42437	Sterimol/L: 18.4162

Surface and Volume Properties
Accessible surface: 536.921	Positive charged surface: 186.2	Negative charged surface: 350.721	Volume: 281.125
Hydrophobic surface: 363.462	Hydrophilic surface: 173.459

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs03188586
PUBCHEM-ZINC04999083