MMsINC Database Search


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MMsINC code: MMs00136069

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₂S

SMILES:

Clc1ccc(NC(=O)CCC)cc1NC(=O)c1sccc1

InChI:

InChI=1/C15H15ClN2O2S/c1-2-4-14(19)17-10-6-7-11(16)12(9-10)18-15(20)13-5-3-8-21-13/h3,5-9H,2,4H2,1H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9286 kcal/mol

Physical Properties
Molecular Weight: 322.816 g/mol	logS: -4.82227	SlogP: 4.3924	Reactive groups: 0

Topological Properties
Globularity: 0.019211	Sterimol/B1: 2.81559	Sterimol/B2: 2.89182	Sterimol/B3: 3.13754
Sterimol/B4: 7.45556	Sterimol/L: 18.3714

Surface and Volume Properties
Accessible surface: 566.225	Positive charged surface: 290.187	Negative charged surface: 276.038	Volume: 288.625
Hydrophobic surface: 463.552	Hydrophilic surface: 102.673

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