MMsINC Database Search


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MMsINC code: MMs00617618

Type: Neutral
Formula: C₁₃H₁₁Cl₂N₃S

SMILES:

Clc1cc(Cl)ccc1NC(=S)NCc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2614 kcal/mol

Physical Properties
Molecular Weight: 312.224 g/mol	logS: -4.62317	SlogP: 4.1414	Reactive groups: 0

Topological Properties
Globularity: 0.0427222	Sterimol/B1: 2.25721	Sterimol/B2: 3.28941	Sterimol/B3: 4.50914
Sterimol/B4: 5.40865	Sterimol/L: 17.3801

Surface and Volume Properties
Accessible surface: 524.635	Positive charged surface: 254.367	Negative charged surface: 270.268	Volume: 266.75
Hydrophobic surface: 423.009	Hydrophilic surface: 101.626

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.