MMsINC Database Search


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MMsINC code: MMs02131329

Type: Neutral
Formula: C₁₃H₁₁Cl₂N₃S

SMILES:

Clc1ccc(Cl)cc1NC(=S)NNc1ccccc1

InChI:

InChI=1/C13H11Cl2N3S/c14-9-6-7-11(15)12(8-9)16-13(19)18-17-10-4-2-1-3-5-10/h1-8,17H,(H2,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.641 kcal/mol

Physical Properties
Molecular Weight: 312.224 g/mol	logS: -5.45299	SlogP: 4.3069	Reactive groups: 0

Topological Properties
Globularity: 0.020511	Sterimol/B1: 3.15462	Sterimol/B2: 3.18077	Sterimol/B3: 4.54423
Sterimol/B4: 4.80873	Sterimol/L: 16.175

Surface and Volume Properties
Accessible surface: 521.653	Positive charged surface: 195.254	Negative charged surface: 326.399	Volume: 265.875
Hydrophobic surface: 428.702	Hydrophilic surface: 92.951

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.