MMsINC Database Search


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MMsINC code: MMs01365264

Type: Ionized
Formula: C₁₆H₁₃ClNO₄S-

SMILES:

Clc1ccc(S(=O)(=O)N2c3c(CC2C)cccc3)cc1C(=O)[O-]

InChI:

InChI=1/C16H14ClNO4S/c1-10-8-11-4-2-3-5-15(11)18(10)23(21,22)12-6-7-14(17)13(9-12)16(19)20/h2-7,9-10H,8H2,1H3,(H,19,20)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4245 kcal/mol

Physical Properties
Molecular Weight: 350.802 g/mol	logS: -4.59752	SlogP: 1.84337	Reactive groups: 0

Topological Properties
Globularity: 0.167364	Sterimol/B1: 2.35912	Sterimol/B2: 3.57604	Sterimol/B3: 5.27822
Sterimol/B4: 6.87308	Sterimol/L: 14.1848

Surface and Volume Properties
Accessible surface: 516.818	Positive charged surface: 217.816	Negative charged surface: 299.003	Volume: 294.375
Hydrophobic surface: 362.898	Hydrophilic surface: 153.92

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01365263
ENAMINE-ZINC03313238