MMsINC Database Search


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MMsINC code: MMs02677298

Type: Neutral
Formula: C₈H₉ClN₂O₂S

SMILES:

Clc1cc2S(=O)(=O)NCNc2cc1C

InChI:

InChI=1/C8H9ClN2O2S/c1-5-2-7-8(3-6(5)9)14(12,13)11-4-10-7/h2-3,10-11H,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.8122 kcal/mol

Physical Properties
Molecular Weight: 232.691 g/mol	logS: -1.76842	SlogP: 1.30972	Reactive groups: 0

Topological Properties
Globularity: 0.0526696	Sterimol/B1: 2.87948	Sterimol/B2: 2.98655	Sterimol/B3: 3.18178
Sterimol/B4: 5.03759	Sterimol/L: 10.8281

Surface and Volume Properties
Accessible surface: 384.59	Positive charged surface: 193.629	Negative charged surface: 190.961	Volume: 182.5
Hydrophobic surface: 246.065	Hydrophilic surface: 138.525

Pharmacophoric Properties
Hydrogen bond donors: 2	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.