MMsINC Database Search


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MMsINC code: MMs00098533

Type: Neutral
Formula: C₁₁H₁₄ClNO₄S

SMILES:

Clc1ccc(cc1S(=O)(=O)N(CC)CC)C(O)=O

InChI:

InChI=1/C11H14ClNO4S/c1-3-13(4-2)18(16,17)10-7-8(11(14)15)5-6-9(10)12/h5-7H,3-4H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4867 kcal/mol

Physical Properties
Molecular Weight: 291.755 g/mol	logS: -2.65655	SlogP: 2.0687	Reactive groups: 0

Topological Properties
Globularity: 0.112419	Sterimol/B1: 2.33576	Sterimol/B2: 2.88441	Sterimol/B3: 5.31955
Sterimol/B4: 6.23331	Sterimol/L: 12.8636

Surface and Volume Properties
Accessible surface: 452.42	Positive charged surface: 244.216	Negative charged surface: 208.204	Volume: 241.625
Hydrophobic surface: 267.957	Hydrophilic surface: 184.463

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00098534
ASINEX-ZINC00246262