MMsINC Database Search


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MMsINC code: MMs03087431

Type: Ionized
Formula: C₁₇H₁₆ClN₂O₅S-

SMILES:

Clc1cccc(N(S(=O)(=O)C)CC(=O)Nc2ccccc2C(=O)[O-])c1C

InChI:

InChI=1/C17H17ClN2O5S/c1-11-13(18)7-5-9-15(11)20(26(2,24)25)10-16(21)19-14-8-4-3-6-12(14)17(22)23/h3-9H,10H2,1-2H3,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5248 kcal/mol

Physical Properties
Molecular Weight: 395.843 g/mol	logS: -4.41948	SlogP: 1.41662	Reactive groups: 0

Topological Properties
Globularity: 0.132472	Sterimol/B1: 3.08716	Sterimol/B2: 3.42715	Sterimol/B3: 6.08104
Sterimol/B4: 6.55705	Sterimol/L: 16.1994

Surface and Volume Properties
Accessible surface: 593.113	Positive charged surface: 261.433	Negative charged surface: 331.68	Volume: 336.25
Hydrophobic surface: 437.696	Hydrophilic surface: 155.417

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

search links for this molecule:

Parent related molecule:

MMs03087430
PUBCHEM-ZINC04019154