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MMsINC code: MMs01291272

Type: Neutral
Formula: C₁₅H₁₄Cl₂N₆O₂S

SMILES:

Clc1ccccc1NC(=O)NNC(=S)NNC(=O)Nc1ccccc1Cl

InChI:

InChI=1/C15H14Cl2N6O2S/c16-9-5-1-3-7-11(9)18-13(24)20-22-15(26)23-21-14(25)19-12-8-4-2-6-10(12)17/h1-8H,(H2,18,20,24)(H2,19,21,25)(H2,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.957 kcal/mol

Physical Properties
Molecular Weight: 413.289 g/mol	logS: -5.82555	SlogP: 3.2307	Reactive groups: 0

Topological Properties
Globularity: 0.00706294	Sterimol/B1: 2.40844	Sterimol/B2: 2.94223	Sterimol/B3: 3.44329
Sterimol/B4: 8.56572	Sterimol/L: 19.1525

Surface and Volume Properties
Accessible surface: 642.997	Positive charged surface: 259.747	Negative charged surface: 383.251	Volume: 335.5
Hydrophobic surface: 431.553	Hydrophilic surface: 211.444

Pharmacophoric Properties
Hydrogen bond donors: 6	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.