MMsINC Database Search


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MMsINC code: MMs02713079

Type: Neutral
Formula: C₁₃H₁₁Cl₂N₃S

SMILES:

Clc1ccc(cc1)CNC(=S)Nc1ncc(Cl)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7009 kcal/mol

Physical Properties
Molecular Weight: 312.224 g/mol	logS: -4.93443	SlogP: 4.1414	Reactive groups: 0

Topological Properties
Globularity: 0.0514644	Sterimol/B1: 2.42113	Sterimol/B2: 3.96607	Sterimol/B3: 4.24959
Sterimol/B4: 4.82116	Sterimol/L: 18.5194

Surface and Volume Properties
Accessible surface: 527.413	Positive charged surface: 238.457	Negative charged surface: 288.956	Volume: 263.875
Hydrophobic surface: 423.619	Hydrophilic surface: 103.794

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.