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MMsINC code: MMs01533178

Type: Neutral
Formula: C₁₂H₆ClN₂S₂-

SMILES:

Clc1ccc(cc1)-c1sc2c(ncnc2[S-])c1

InChI:

InChI=1/C12H7ClN2S2/c13-8-3-1-7(2-4-8)10-5-9-11(17-10)12(16)15-6-14-9/h1-6H,(H,14,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4147 kcal/mol

Physical Properties
Molecular Weight: 277.779 g/mol	logS: -6.34948	SlogP: 3.9175	Reactive groups: 0

Topological Properties
Globularity: 0.0270197	Sterimol/B1: 2.38557	Sterimol/B2: 2.99185	Sterimol/B3: 3.00179
Sterimol/B4: 6.18889	Sterimol/L: 14.8699

Surface and Volume Properties
Accessible surface: 457.273	Positive charged surface: 171.597	Negative charged surface: 285.676	Volume: 230.875
Hydrophobic surface: 304.263	Hydrophilic surface: 153.01

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01533179
ENAMINE-ZINC04200417