MMsINC Database Search


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MMsINC code: MMs03155417

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₃S

SMILES:

Clc1ccc(NC(=O)COCC(=O)NCc2sccc2)cc1

InChI:

InChI=1/C15H15ClN2O3S/c16-11-3-5-12(6-4-11)18-15(20)10-21-9-14(19)17-8-13-2-1-7-22-13/h1-7H,8-10H2,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0421 kcal/mol

Physical Properties
Molecular Weight: 338.815 g/mol	logS: -4.21104	SlogP: 2.9394	Reactive groups: 0

Topological Properties
Globularity: 0.0189099	Sterimol/B1: 2.53776	Sterimol/B2: 3.59155	Sterimol/B3: 4.21237
Sterimol/B4: 4.45773	Sterimol/L: 21.4522

Surface and Volume Properties
Accessible surface: 612.096	Positive charged surface: 317.115	Negative charged surface: 294.981	Volume: 298.25
Hydrophobic surface: 497.935	Hydrophilic surface: 114.161

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.