MMsINC Database Search


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MMsINC code: MMs00634543

Type: Neutral
Formula: C₁₂H₉Cl₂N₃S₂

SMILES:

Clc1c2c(sc1-c1nnc(SC)n1C)cc(Cl)cc2

InChI:

InChI=1/C12H9Cl2N3S2/c1-17-11(15-16-12(17)18-2)10-9(14)7-4-3-6(13)5-8(7)19-10/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3872 kcal/mol

Physical Properties
Molecular Weight: 330.263 g/mol	logS: -7.124	SlogP: 5.0847	Reactive groups: 0

Topological Properties
Globularity: 0.0074416	Sterimol/B1: 1.98336	Sterimol/B2: 2.38083	Sterimol/B3: 2.51248
Sterimol/B4: 6.97021	Sterimol/L: 17.2005

Surface and Volume Properties
Accessible surface: 503.095	Positive charged surface: 212.992	Negative charged surface: 284.816	Volume: 267.125
Hydrophobic surface: 430.486	Hydrophilic surface: 72.609

Pharmacophoric Properties
Hydrogen bond donors: 0	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.