MMsINC Database Search


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MMsINC code: MMs02941948

Type: Ionized
Formula: C₁₅H₁₁Cl₂N₂O₂S-

SMILES:

Clc1c(NC(=S)Nc2ccc(cc2)CC(=O)[O-])cccc1Cl

InChI:

InChI=1/C15H12Cl2N2O2S/c16-11-2-1-3-12(14(11)17)19-15(22)18-10-6-4-9(5-7-10)8-13(20)21/h1-7H,8H2,(H,20,21)(H2,18,19,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6912 kcal/mol

Physical Properties
Molecular Weight: 354.237 g/mol	logS: -6.22859	SlogP: 3.09467	Reactive groups: 0

Topological Properties
Globularity: 0.0348233	Sterimol/B1: 2.71688	Sterimol/B2: 3.41837	Sterimol/B3: 4.17453
Sterimol/B4: 5.79784	Sterimol/L: 17.5033

Surface and Volume Properties
Accessible surface: 564.073	Positive charged surface: 211.717	Negative charged surface: 352.356	Volume: 297.5
Hydrophobic surface: 403.759	Hydrophilic surface: 160.314

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:

MMs02941947
PUBCHEM-ZINC02857502