MMsINC Database Search


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MMsINC code: MMs00046999

Type: Neutral
Formula: C₁₂H₁₀Cl₂N₂OS₂

SMILES:

ClC(Cl)c1onc(n1)-c1ccc(cc1)C1SCCS1

InChI:

InChI=1/C12H10Cl2N2OS2/c13-9(14)11-15-10(16-17-11)7-1-3-8(4-2-7)12-18-5-6-19-12/h1-4,9,12H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2515 kcal/mol

Physical Properties
Molecular Weight: 333.263 g/mol	logS: -6.55547	SlogP: 4.8824	Reactive groups: 0

Topological Properties
Globularity: 0.0253817	Sterimol/B1: 2.54387	Sterimol/B2: 3.58809	Sterimol/B3: 3.68035
Sterimol/B4: 6.58869	Sterimol/L: 16.7786

Surface and Volume Properties
Accessible surface: 518.623	Positive charged surface: 216.475	Negative charged surface: 302.149	Volume: 266.875
Hydrophobic surface: 263.872	Hydrophilic surface: 254.751

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.