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MMsINC code: MMs00748769

Type: Ionized
Formula: C₁₇H₁₄ClN₂O₄S-

SMILES:

Clc1cc(ccc1OCC)C(=O)NC(=S)Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C17H15ClN2O4S/c1-2-24-14-7-6-10(9-13(14)18)15(21)20-17(25)19-12-5-3-4-11(8-12)16(22)23/h3-9H,2H2,1H3,(H,22,23)(H2,19,20,21,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9428 kcal/mol

Physical Properties
Molecular Weight: 377.828 g/mol	logS: -6.16009	SlogP: 2.229	Reactive groups: 0

Topological Properties
Globularity: 0.035837	Sterimol/B1: 2.58058	Sterimol/B2: 4.03527	Sterimol/B3: 5.17908
Sterimol/B4: 5.27208	Sterimol/L: 19.9709

Surface and Volume Properties
Accessible surface: 633.288	Positive charged surface: 290.767	Negative charged surface: 342.521	Volume: 330.375
Hydrophobic surface: 398.413	Hydrophilic surface: 234.875

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00748768
CHEMBRIDGE-ZINC02998259