MMsINC Database Search


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MMsINC code: MMs01724875

Type: Neutral
Formula: C₈H₇ClN₂O₂S

SMILES:

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

InChI:

InChI=1/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.4231 kcal/mol

Physical Properties
Molecular Weight: 230.675 g/mol	logS: -2.82484	SlogP: 1.6818	Reactive groups: 0

Topological Properties
Globularity: 0.0434233	Sterimol/B1: 2.58917	Sterimol/B2: 3.31001	Sterimol/B3: 3.34267
Sterimol/B4: 5.59341	Sterimol/L: 12.1428

Surface and Volume Properties
Accessible surface: 382.555	Positive charged surface: 157.738	Negative charged surface: 224.817	Volume: 179.125
Hydrophobic surface: 273.411	Hydrophilic surface: 109.144

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.