MMsINC Database Search


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MMsINC code: MMs01866200

Type: Neutral
Formula: C₁₈H₁₂Cl₂N₄S

SMILES:

Clc1cc(ccc1)CSc1ncnc2n(ncc12)-c1ccc(Cl)cc1

InChI:

InChI=1/C18H12Cl2N4S/c19-13-4-6-15(7-5-13)24-17-16(9-23-24)18(22-11-21-17)25-10-12-2-1-3-14(20)8-12/h1-9,11H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1557 kcal/mol

Physical Properties
Molecular Weight: 387.294 g/mol	logS: -7.62197	SlogP: 5.681	Reactive groups: 0

Topological Properties
Globularity: 0.0358064	Sterimol/B1: 2.56424	Sterimol/B2: 3.23414	Sterimol/B3: 5.29783
Sterimol/B4: 5.77694	Sterimol/L: 20.4793

Surface and Volume Properties
Accessible surface: 623.856	Positive charged surface: 294.88	Negative charged surface: 323.391	Volume: 332.875
Hydrophobic surface: 529.462	Hydrophilic surface: 94.394

Pharmacophoric Properties
Hydrogen bond donors: 0	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.