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MMsINC code: MMs00675390

Type: Ionized
Formula: C₁₇H₁₄ClN₂O₅S-

SMILES:

Clc1cc(NC(=S)NC(=O)COc2ccc(OC)cc2)ccc1C(=O)[O-]

InChI:

InChI=1/C17H15ClN2O5S/c1-24-11-3-5-12(6-4-11)25-9-15(21)20-17(26)19-10-2-7-13(16(22)23)14(18)8-10/h2-8H,9H2,1H3,(H,22,23)(H2,19,20,21,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0858 kcal/mol

Physical Properties
Molecular Weight: 393.827 g/mol	logS: -5.9097	SlogP: 1.6041	Reactive groups: 0

Topological Properties
Globularity: 0.0171927	Sterimol/B1: 2.23938	Sterimol/B2: 3.56198	Sterimol/B3: 3.79483
Sterimol/B4: 7.22271	Sterimol/L: 21.8082

Surface and Volume Properties
Accessible surface: 650.084	Positive charged surface: 315.568	Negative charged surface: 334.516	Volume: 335.625
Hydrophobic surface: 425.182	Hydrophilic surface: 224.902

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs00675389
CHEMBRIDGE-ZINC01159237