MMsINC Database Search


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MMsINC code: MMs01850035

Type: Neutral
Formula: C₁₈H₁₂Cl₂N₄S

SMILES:

Clc1cc(ccc1Cl)CSc1ncnc2n(ncc12)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0906 kcal/mol

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

Topological Properties
Globularity: 0.0358506	Sterimol/B1: 3.63081	Sterimol/B2: 4.12451	Sterimol/B3: 4.41432
Sterimol/B4: 4.71321	Sterimol/L: 20.4587

Surface and Volume Properties
Accessible surface: 616.93	Positive charged surface: 298.543	Negative charged surface: 312.364	Volume: 332.375
Hydrophobic surface: 523.169	Hydrophilic surface: 93.761

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.