MMsINC Database Search


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MMsINC code: MMs02657498

Type: Neutral
Formula: C₇H₉ClN₂O₂S

SMILES:

Clc1ncccc1S(=O)(=O)NCC

InChI:

InChI=1/C7H9ClN2O2S/c1-2-10-13(11,12)6-4-3-5-9-7(6)8/h3-5,10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5153 kcal/mol

Physical Properties
Molecular Weight: 220.68 g/mol	logS: -1.33748	SlogP: 1.0332	Reactive groups: 0

Topological Properties
Globularity: 0.106826	Sterimol/B1: 2.5547	Sterimol/B2: 3.14597	Sterimol/B3: 4.54007
Sterimol/B4: 5.06361	Sterimol/L: 11.2883

Surface and Volume Properties
Accessible surface: 371.619	Positive charged surface: 194.519	Negative charged surface: 177.099	Volume: 175.75
Hydrophobic surface: 245.204	Hydrophilic surface: 126.415

Pharmacophoric Properties
Hydrogen bond donors: 1	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.