MMsINC Database Search


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MMsINC code: MMs02520116

Type: Neutral
Formula: C₁₁H₁₄ClNO₄S

SMILES:

Clc1cc(N(S(=O)(=O)C)CC(OC)=O)ccc1C

InChI:

InChI=1/C11H14ClNO4S/c1-8-4-5-9(6-10(8)12)13(18(3,15)16)7-11(14)17-2/h4-6H,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1584 kcal/mol

Physical Properties
Molecular Weight: 291.755 g/mol	logS: -2.60137	SlogP: 1.58742	Reactive groups: 1

Topological Properties
Globularity: 0.167345	Sterimol/B1: 3.45825	Sterimol/B2: 3.75212	Sterimol/B3: 4.6293
Sterimol/B4: 7.16891	Sterimol/L: 12.8852

Surface and Volume Properties
Accessible surface: 485.188	Positive charged surface: 278.145	Negative charged surface: 207.044	Volume: 247.75
Hydrophobic surface: 395.103	Hydrophilic surface: 90.085

Pharmacophoric Properties
Hydrogen bond donors: 0	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.