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MMsINC code: MMs00273975

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₅S

SMILES:

ClC=1CSC2N(C(=O)C2NC(=O)COc2ccccc2)C=1C(O)=O

InChI:

InChI=1/C15H13ClN2O5S/c16-9-7-24-14-11(13(20)18(14)12(9)15(21)22)17-10(19)6-23-8-4-2-1-3-5-8/h1-5,11,14H,6-7H2,(H,17,19)(H,21,22)/t11-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.262 kcal/mol

Physical Properties
Molecular Weight: 368.797 g/mol	logS: -4.24274	SlogP: 1.1092	Reactive groups: 0

Topological Properties
Globularity: 0.0457968	Sterimol/B1: 3.42293	Sterimol/B2: 4.33382	Sterimol/B3: 4.40884
Sterimol/B4: 4.74274	Sterimol/L: 18.9448

Surface and Volume Properties
Accessible surface: 582.189	Positive charged surface: 282.016	Negative charged surface: 273.524	Volume: 300.25
Hydrophobic surface: 353.348	Hydrophilic surface: 228.841

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Ions/Tautomers related molecules

MMs00273976
ASINEX-ZINC02503027