MMsINC Database Search


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MMsINC code: MMs01505136

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₅S

SMILES:

Clc1ccc(nc1)NC(=O)COC(=O)c1ccc(S(=O)(=O)C)cc1

InChI:

InChI=1/C15H13ClN2O5S/c1-24(21,22)12-5-2-10(3-6-12)15(20)23-9-14(19)18-13-7-4-11(16)8-17-13/h2-8H,9H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3723 kcal/mol

Physical Properties
Molecular Weight: 368.797 g/mol	logS: -3.69114	SlogP: 1.934	Reactive groups: 0

Topological Properties
Globularity: 0.0153193	Sterimol/B1: 2.03103	Sterimol/B2: 3.58448	Sterimol/B3: 4.19277
Sterimol/B4: 5.91663	Sterimol/L: 19.5382

Surface and Volume Properties
Accessible surface: 593.611	Positive charged surface: 299.384	Negative charged surface: 294.227	Volume: 302.125
Hydrophobic surface: 424.478	Hydrophilic surface: 169.133

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.