MMsINC Database Search


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MMsINC code: MMs02175316

Type: Neutral
Formula: C₁₆H₁₄Cl₂N₄S

SMILES:

Clc1ccc(NC(=S)N/2CCN\C\2=N/c2ccc(Cl)cc2)cc1

InChI:

InChI=1/C16H14Cl2N4S/c17-11-1-5-13(6-2-11)20-15-19-9-10-22(15)16(23)21-14-7-3-12(18)4-8-14/h1-8H,9-10H2,(H,19,20)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9397 kcal/mol

Physical Properties
Molecular Weight: 365.288 g/mol	logS: -6.32174	SlogP: 4.2831	Reactive groups: 0

Topological Properties
Globularity: 0.0564123	Sterimol/B1: 2.35943	Sterimol/B2: 3.74233	Sterimol/B3: 5.04626
Sterimol/B4: 5.53456	Sterimol/L: 17.2755

Surface and Volume Properties
Accessible surface: 582.471	Positive charged surface: 274.631	Negative charged surface: 307.84	Volume: 314
Hydrophobic surface: 492.347	Hydrophilic surface: 90.124

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.