MMsINC Database Search


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MMsINC code: MMs00526591

Type: Neutral
Formula: C₁₅H₁₄Cl₂N₄S₂

SMILES:

Clc1ccc(NC(=S)N(NC(=S)Nc2ccc(Cl)cc2)C)cc1

InChI:

InChI=1/C15H14Cl2N4S2/c1-21(15(23)19-13-8-4-11(17)5-9-13)20-14(22)18-12-6-2-10(16)3-7-12/h2-9H,1H3,(H,19,23)(H2,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.575 kcal/mol

Physical Properties
Molecular Weight: 385.343 g/mol	logS: -6.99206	SlogP: 4.5236	Reactive groups: 0

Topological Properties
Globularity: 0.0739574	Sterimol/B1: 1.98029	Sterimol/B2: 2.48449	Sterimol/B3: 5.96159
Sterimol/B4: 6.64028	Sterimol/L: 18.8609

Surface and Volume Properties
Accessible surface: 605.358	Positive charged surface: 252.444	Negative charged surface: 352.913	Volume: 327.875
Hydrophobic surface: 471.079	Hydrophilic surface: 134.279

Pharmacophoric Properties
Hydrogen bond donors: 3	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.