MMsINC Database Search


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MMsINC code: MMs02129835

Type: Neutral
Formula: C₁₃H₁₁Cl₂N₃S

SMILES:

Clc1cc(NC(=S)NCc2cccnc2)cc(Cl)c1

InChI:

InChI=1/C13H11Cl2N3S/c14-10-4-11(15)6-12(5-10)18-13(19)17-8-9-2-1-3-16-7-9/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)=68.358 kcal/mol

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

Topological Properties
Globularity: 0.0426468	Sterimol/B1: 2.26683	Sterimol/B2: 4.46822	Sterimol/B3: 4.4973
Sterimol/B4: 4.95908	Sterimol/L: 16.2562

Surface and Volume Properties
Accessible surface: 521.345	Positive charged surface: 250.068	Negative charged surface: 271.277	Volume: 266.5
Hydrophobic surface: 414.792	Hydrophilic surface: 106.553

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.