MMsINC Database Search


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MMsINC code: MMs02279453

Type: Neutral
Formula: C₇H₉ClN₂O₃S

SMILES:

Clc1cc(S(=O)(=O)NO)c(N)cc1C

InChI:

InChI=1/C7H9ClN2O3S/c1-4-2-6(9)7(3-5(4)8)14(12,13)10-11/h2-3,10-11H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0909 kcal/mol

Physical Properties
Molecular Weight: 236.679 g/mol	logS: -2.03052	SlogP: 0.89812	Reactive groups: 0

Topological Properties
Globularity: 0.0866557	Sterimol/B1: 2.66385	Sterimol/B2: 3.57077	Sterimol/B3: 3.85365
Sterimol/B4: 4.9766	Sterimol/L: 10.7193

Surface and Volume Properties
Accessible surface: 388.267	Positive charged surface: 184.969	Negative charged surface: 203.298	Volume: 180.5
Hydrophobic surface: 207.954	Hydrophilic surface: 180.313

Pharmacophoric Properties
Hydrogen bond donors: 3	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.