MMsINC Database Search


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MMsINC code: MMs00002740

Type: Neutral
Formula: C₈H₉ClN₂O₂S

SMILES:

Clc1cc2S(=O)(=O)NC(Nc2cc1)C

InChI:

InChI=1/C8H9ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-5,10-11H,1H3/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.711 kcal/mol

Physical Properties
Molecular Weight: 232.691 g/mol	logS: -2.11039	SlogP: 1.3898	Reactive groups: 0

Topological Properties
Globularity: 0.153226	Sterimol/B1: 1.97395	Sterimol/B2: 3.49987	Sterimol/B3: 4.16949
Sterimol/B4: 5.1341	Sterimol/L: 11.295

Surface and Volume Properties
Accessible surface: 381.825	Positive charged surface: 180.941	Negative charged surface: 200.883	Volume: 184.625
Hydrophobic surface: 246.116	Hydrophilic surface: 135.709

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.