MMsINC Database Search


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MMsINC code: MMs02311984

Type: Neutral
Formula: C₁₈H₁₅Cl₂N₃S₂

SMILES:

Clc1ccccc1CSc1nc(SCc2ccccc2Cl)nc(N)c1

InChI:

InChI=1/C18H15Cl2N3S2/c19-14-7-3-1-5-12(14)10-24-17-9-16(21)22-18(23-17)25-11-13-6-2-4-8-15(13)20/h1-9H,10-11H2,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5423 kcal/mol

Physical Properties
Molecular Weight: 408.377 g/mol	logS: -8.28006	SlogP: 6.483	Reactive groups: 0

Topological Properties
Globularity: 0.0641772	Sterimol/B1: 3.15653	Sterimol/B2: 3.49344	Sterimol/B3: 5.95534
Sterimol/B4: 8.10228	Sterimol/L: 18.5956

Surface and Volume Properties
Accessible surface: 659.486	Positive charged surface: 314.665	Negative charged surface: 344.82	Volume: 352.375
Hydrophobic surface: 492.628	Hydrophilic surface: 166.858

Pharmacophoric Properties
Hydrogen bond donors: 1	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.