MMsINC Database Search


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MMsINC code: MMs01230487

Type: Neutral
Formula: C₁₃H₁₁ClN₂O₂S

SMILES:

Clc1cc(ccc1)C(=O)NNC(=O)Cc1sccc1

InChI:

InChI=1/C13H11ClN2O2S/c14-10-4-1-3-9(7-10)13(18)16-15-12(17)8-11-5-2-6-19-11/h1-7H,8H2,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6106 kcal/mol

Physical Properties
Molecular Weight: 294.762 g/mol	logS: -4.18583	SlogP: 2.40517	Reactive groups: 0

Topological Properties
Globularity: 0.0243072	Sterimol/B1: 3.29767	Sterimol/B2: 3.77799	Sterimol/B3: 3.91645
Sterimol/B4: 5.8329	Sterimol/L: 16.2638

Surface and Volume Properties
Accessible surface: 512.029	Positive charged surface: 221.352	Negative charged surface: 290.676	Volume: 255.5
Hydrophobic surface: 417.289	Hydrophilic surface: 94.74

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.