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MMsINC code: MMs01670880

Type: Ionized
Formula: C₁₅H₁₀ClN₂O₅S-

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CC(=O)Nc2c1cccc2)C(=O)[O-]

InChI:

InChI=1/C15H11ClN2O5S/c16-10-6-5-9(15(20)21)7-13(10)24(22,23)18-8-14(19)17-11-3-1-2-4-12(11)18/h1-7H,8H2,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8397 kcal/mol

Physical Properties
Molecular Weight: 365.773 g/mol	logS: -4.43737	SlogP: 0.8509	Reactive groups: 0

Topological Properties
Globularity: 0.381381	Sterimol/B1: 2.38919	Sterimol/B2: 3.22511	Sterimol/B3: 5.75338
Sterimol/B4: 8.65253	Sterimol/L: 12.0449

Surface and Volume Properties
Accessible surface: 496.861	Positive charged surface: 212.992	Negative charged surface: 283.869	Volume: 290.5
Hydrophobic surface: 285.981	Hydrophilic surface: 210.88

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:

MMs01670879
ENAMINE-ZINC06550015