MMsINC Database Search


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MMsINC code: MMs00118172

Type: Neutral
Formula: C₁₂H₉ClN₂O₂S

SMILES:

Clc1ccc(cc1)C(=O)NNC(=O)c1sccc1

InChI:

InChI=1/C12H9ClN2O2S/c13-9-5-3-8(4-6-9)11(16)14-15-12(17)10-2-1-7-18-10/h1-7H,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.031 kcal/mol

Physical Properties
Molecular Weight: 280.735 g/mol	logS: -4.12436	SlogP: 2.4763	Reactive groups: 0

Topological Properties
Globularity: 3.40251e-07	Sterimol/B1: 2.18481	Sterimol/B2: 2.18519	Sterimol/B3: 3.58974
Sterimol/B4: 4.19467	Sterimol/L: 17.1981

Surface and Volume Properties
Accessible surface: 485.369	Positive charged surface: 181.041	Negative charged surface: 304.328	Volume: 236.875
Hydrophobic surface: 386.595	Hydrophilic surface: 98.774

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.