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MMsINC code: MMs03160386

Type: Ionized
Formula: C₁₆H₁₄ClN₂O₅S-

SMILES:

Clc1cc(N(S(=O)(=O)C)CC(=O)Nc2ccccc2C(=O)[O-])ccc1

InChI:

InChI=1/C16H15ClN2O5S/c1-25(23,24)19(12-6-4-5-11(17)9-12)10-15(20)18-14-8-3-2-7-13(14)16(21)22/h2-9H,10H2,1H3,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.506 kcal/mol

Physical Properties
Molecular Weight: 381.816 g/mol	logS: -4.25901	SlogP: 1.1082	Reactive groups: 0

Topological Properties
Globularity: 0.234556	Sterimol/B1: 2.96091	Sterimol/B2: 4.02758	Sterimol/B3: 5.15672
Sterimol/B4: 7.29637	Sterimol/L: 14.3063

Surface and Volume Properties
Accessible surface: 557.626	Positive charged surface: 230.865	Negative charged surface: 326.76	Volume: 317.25
Hydrophobic surface: 396.728	Hydrophilic surface: 160.898

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03160385
PUBCHEM-ZINC04701876