MMsINC Database Search


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MMsINC code: MMs02069915

Type: Neutral
Formula: C₁₁H₁₁ClN₂O₃S

SMILES:

Clc1c2c(nccc2)c(OS(=O)(=O)N(C)C)cc1

InChI:

InChI=1/C11H11ClN2O3S/c1-14(2)18(15,16)17-10-6-5-9(12)8-4-3-7-13-11(8)10/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4641 kcal/mol

Physical Properties
Molecular Weight: 286.739 g/mol	logS: -2.75405	SlogP: 2.0734	Reactive groups: 0

Topological Properties
Globularity: 0.141173	Sterimol/B1: 2.77358	Sterimol/B2: 4.1716	Sterimol/B3: 4.6049
Sterimol/B4: 5.37538	Sterimol/L: 12.3695

Surface and Volume Properties
Accessible surface: 429.253	Positive charged surface: 236.175	Negative charged surface: 190.189	Volume: 232.375
Hydrophobic surface: 353.984	Hydrophilic surface: 75.269

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.