MMsINC Database Search


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MMsINC code: MMs01339226

Type: Neutral
Formula: C₁₇H₁₈Cl₂N₄S₂

SMILES:

Clc1cc(NC(=S)N(NC(=S)Nc2cc(Cl)c(cc2)C)C)ccc1C

InChI:

InChI=1/C17H18Cl2N4S2/c1-10-4-6-12(8-14(10)18)20-16(24)22-23(3)17(25)21-13-7-5-11(2)15(19)9-13/h4-9H,1-3H3,(H,21,25)(H2,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.407 kcal/mol

Physical Properties
Molecular Weight: 413.397 g/mol	logS: -7.313	SlogP: 5.14044	Reactive groups: 0

Topological Properties
Globularity: 0.0429264	Sterimol/B1: 2.9352	Sterimol/B2: 3.7351	Sterimol/B3: 5.1441
Sterimol/B4: 7.06606	Sterimol/L: 18.6823

Surface and Volume Properties
Accessible surface: 649.317	Positive charged surface: 303.636	Negative charged surface: 345.681	Volume: 361
Hydrophobic surface: 514.07	Hydrophilic surface: 135.247

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.