MMsINC Database Search


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MMsINC code: MMs02129131

Type: Neutral
Formula: C₁₃H₁₀Cl₂N₂O₂S

SMILES:

Clc1cc(cc(Cl)c1)C(=O)NNC(=O)c1scc(c1)C

InChI:

InChI=1/C13H10Cl2N2O2S/c1-7-2-11(20-6-7)13(19)17-16-12(18)8-3-9(14)5-10(15)4-8/h2-6H,1H3,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5953 kcal/mol

Physical Properties
Molecular Weight: 329.207 g/mol	logS: -5.01912	SlogP: 3.43812	Reactive groups: 0

Topological Properties
Globularity: 0.00259204	Sterimol/B1: 2.18417	Sterimol/B2: 2.51203	Sterimol/B3: 4.57183
Sterimol/B4: 4.64567	Sterimol/L: 17.7363

Surface and Volume Properties
Accessible surface: 545.862	Positive charged surface: 191.085	Negative charged surface: 354.777	Volume: 270.75
Hydrophobic surface: 442.512	Hydrophilic surface: 103.35

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.