MMsINC Database Search


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MMsINC code: MMs00655528

Type: Neutral
Formula: C₁₀H₉Cl₂N₃OS

SMILES:

Clc1cc(Cl)ccc1OCC1=NNC(=S)N1C

InChI:

InChI=1/C10H9Cl2N3OS/c1-15-9(13-14-10(15)17)5-16-8-3-2-6(11)4-7(8)12/h2-4H,5H2,1H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0836 kcal/mol

Physical Properties
Molecular Weight: 290.174 g/mol	logS: -4.60787	SlogP: 2.5056	Reactive groups: 0

Topological Properties
Globularity: 0.0110864	Sterimol/B1: 2.18861	Sterimol/B2: 2.37484	Sterimol/B3: 2.37677
Sterimol/B4: 6.79163	Sterimol/L: 16.2106

Surface and Volume Properties
Accessible surface: 482.447	Positive charged surface: 207.757	Negative charged surface: 274.69	Volume: 237.25
Hydrophobic surface: 337.134	Hydrophilic surface: 145.313

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.