MMsINC Database Search


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MMsINC code: MMs02999601

Type: Neutral
Formula: C₁₀H₁₁Cl₂NO₅S

SMILES:

Clc1cc(Cl)cc(C(OC)=O)c1OS(=O)(=O)N(C)C

InChI:

InChI=1/C10H11Cl2NO5S/c1-13(2)19(15,16)18-9-7(10(14)17-3)4-6(11)5-8(9)12/h4-5H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5331 kcal/mol

Physical Properties
Molecular Weight: 328.172 g/mol	logS: -3.28153	SlogP: 1.9652	Reactive groups: 0

Topological Properties
Globularity: 0.0922821	Sterimol/B1: 3.0582	Sterimol/B2: 3.27745	Sterimol/B3: 4.14365
Sterimol/B4: 7.9798	Sterimol/L: 12.9128

Surface and Volume Properties
Accessible surface: 468.574	Positive charged surface: 265.021	Negative charged surface: 203.552	Volume: 248.875
Hydrophobic surface: 387.698	Hydrophilic surface: 80.876

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.