MMsINC Database Search


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MMsINC code: MMs00726233

Type: Neutral
Formula: C₁₃H₁₀Cl₂N₂O₂S

SMILES:

Clc1c(NC(=O)C(=O)NCc2sccc2)cccc1Cl

InChI:

InChI=1/C13H10Cl2N2O2S/c14-9-4-1-5-10(11(9)15)17-13(19)12(18)16-7-8-3-2-6-20-8/h1-6H,7H2,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6371 kcal/mol

Physical Properties
Molecular Weight: 329.207 g/mol	logS: -4.80269	SlogP: 3.5762	Reactive groups: 0

Topological Properties
Globularity: 0.0304293	Sterimol/B1: 2.55125	Sterimol/B2: 3.45753	Sterimol/B3: 3.48727
Sterimol/B4: 6.48975	Sterimol/L: 17.271

Surface and Volume Properties
Accessible surface: 536.584	Positive charged surface: 215.664	Negative charged surface: 320.921	Volume: 268.625
Hydrophobic surface: 442.441	Hydrophilic surface: 94.143

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.