MMsINC Database Search


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MMsINC code: MMs01420508

Type: Neutral
Formula: C₁₃H₁₁ClN₂O₄S

SMILES:

Clc1ncc(S(=O)(=O)Nc2ccccc2C(OC)=O)cc1

InChI:

InChI=1/C13H11ClN2O4S/c1-20-13(17)10-4-2-3-5-11(10)16-21(18,19)9-6-7-12(14)15-8-9/h2-8,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5489 kcal/mol

Physical Properties
Molecular Weight: 326.76 g/mol	logS: -3.21586	SlogP: 2.3224	Reactive groups: 0

Topological Properties
Globularity: 0.2813	Sterimol/B1: 2.24759	Sterimol/B2: 4.92776	Sterimol/B3: 5.16226
Sterimol/B4: 7.92312	Sterimol/L: 12.6588

Surface and Volume Properties
Accessible surface: 503.761	Positive charged surface: 256.471	Negative charged surface: 247.29	Volume: 266.875
Hydrophobic surface: 382.572	Hydrophilic surface: 121.189

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.