MMsINC Database Search


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MMsINC code: MMs03301219

Type: Neutral
Formula: C₁₄H₁₀Cl₂N₂O₃S

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)N1CCSC1=O

InChI:

InChI=1/C14H10Cl2N2O3S/c1-7-10(13(19)18-5-6-22-14(18)20)12(17-21-7)11-8(15)3-2-4-9(11)16/h2-4H,5-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1935 kcal/mol

Physical Properties
Molecular Weight: 357.217 g/mol	logS: -5.83251	SlogP: 4.26582	Reactive groups: 0

Topological Properties
Globularity: 0.232646	Sterimol/B1: 2.53656	Sterimol/B2: 4.5453	Sterimol/B3: 4.86856
Sterimol/B4: 8.26088	Sterimol/L: 11.472

Surface and Volume Properties
Accessible surface: 503.762	Positive charged surface: 218.102	Negative charged surface: 285.661	Volume: 282.875
Hydrophobic surface: 406.369	Hydrophilic surface: 97.393

Pharmacophoric Properties
Hydrogen bond donors: 0	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.