MMsINC Database Search


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MMsINC code: MMs01335561

Type: Neutral
Formula: C₁₆H₁₄Cl₂N₆O₂S

SMILES:

Clc1cc(Cl)cnc1NC(=O)CSc1nnc(n1N)COc1ccccc1

InChI:

InChI=1/C16H14Cl2N6O2S/c17-10-6-12(18)15(20-7-10)21-14(25)9-27-16-23-22-13(24(16)19)8-26-11-4-2-1-3-5-11/h1-7H,8-9,19H2,(H,20,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3969 kcal/mol

Physical Properties
Molecular Weight: 425.3 g/mol	logS: -5.75468	SlogP: 3.2699	Reactive groups: 0

Topological Properties
Globularity: 0.0266007	Sterimol/B1: 3.60286	Sterimol/B2: 3.70632	Sterimol/B3: 4.11841
Sterimol/B4: 4.89581	Sterimol/L: 23.4821

Surface and Volume Properties
Accessible surface: 687.25	Positive charged surface: 338.521	Negative charged surface: 348.729	Volume: 349.75
Hydrophobic surface: 485.214	Hydrophilic surface: 202.036

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.