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MMsINC code: MMs01009431

Type: Ionized
Formula: C₁₃H₁₅ClNO₄S-

SMILES:

Clc1cc(S(=O)(=O)N2CCC(CC2)C(=O)[O-])c(cc1)C

InChI:

InChI=1/C13H16ClNO4S/c1-9-2-3-11(14)8-12(9)20(18,19)15-6-4-10(5-7-15)13(16)17/h2-3,8,10H,4-7H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4428 kcal/mol

Physical Properties
Molecular Weight: 316.785 g/mol	logS: -2.75835	SlogP: 0.79902	Reactive groups: 0

Topological Properties
Globularity: 0.457764	Sterimol/B1: 2.16005	Sterimol/B2: 4.23446	Sterimol/B3: 5.76925
Sterimol/B4: 7.86867	Sterimol/L: 10.2083

Surface and Volume Properties
Accessible surface: 470.15	Positive charged surface: 224.48	Negative charged surface: 245.67	Volume: 268.75
Hydrophobic surface: 331.945	Hydrophilic surface: 138.205

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01009430
CHEMDIV-ZINC06746603