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MMsINC code: MMs03154712

Type: Ionized
Formula: C₁₇H₁₄ClN₂O₄S-

SMILES:

Clc1ccc(NC(=S)NC(=O)c2cc(OCC)ccc2)cc1C(=O)[O-]

InChI:

InChI=1/C17H15ClN2O4S/c1-2-24-12-5-3-4-10(8-12)15(21)20-17(25)19-11-6-7-14(18)13(9-11)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)=65.6992 kcal/mol

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

Topological Properties
Globularity: 0.0516341	Sterimol/B1: 3.27925	Sterimol/B2: 3.72035	Sterimol/B3: 4.94657
Sterimol/B4: 5.33869	Sterimol/L: 20.4912

Surface and Volume Properties
Accessible surface: 628.719	Positive charged surface: 289.236	Negative charged surface: 339.483	Volume: 328.25
Hydrophobic surface: 399.069	Hydrophilic surface: 229.65

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:

MMs03154711
PUBCHEM-ZINC04680223