MMsINC Database Search


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MMsINC code: MMs00960321

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₂O₂S

SMILES:

Clc1cc(ccc1Cl)-c1onc(c1)C(=O)Nc1ccccc1SC

InChI:

InChI=1/C17H12Cl2N2O2S/c1-24-16-5-3-2-4-13(16)20-17(22)14-9-15(23-21-14)10-6-7-11(18)12(19)8-10/h2-9H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6393 kcal/mol

Physical Properties
Molecular Weight: 379.267 g/mol	logS: -7.0393	SlogP: 5.6226	Reactive groups: 0

Topological Properties
Globularity: 0.00943564	Sterimol/B1: 2.53193	Sterimol/B2: 2.56272	Sterimol/B3: 2.99844
Sterimol/B4: 7.53687	Sterimol/L: 18.8108

Surface and Volume Properties
Accessible surface: 596.653	Positive charged surface: 235.697	Negative charged surface: 360.957	Volume: 318.875
Hydrophobic surface: 494.348	Hydrophilic surface: 102.305

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.