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MMsINC code: MMs02712091

Type: Neutral
Formula: C₁₁H₁₃Cl₂N₃OS

SMILES:

Clc1cc(NC(=S)NN2CCOCC2)ccc1Cl

InChI:

InChI=1/C11H13Cl2N3OS/c12-9-2-1-8(7-10(9)13)14-11(18)15-16-3-5-17-6-4-16/h1-2,7H,3-6H2,(H2,14,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5034 kcal/mol

Physical Properties
Molecular Weight: 306.217 g/mol	logS: -3.99619	SlogP: 2.527	Reactive groups: 0

Topological Properties
Globularity: 0.0953892	Sterimol/B1: 3.27138	Sterimol/B2: 3.57871	Sterimol/B3: 4.3384
Sterimol/B4: 6.06063	Sterimol/L: 14.8301

Surface and Volume Properties
Accessible surface: 502.603	Positive charged surface: 269.045	Negative charged surface: 233.558	Volume: 257.625
Hydrophobic surface: 408.302	Hydrophilic surface: 94.301

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.