MMsINC Database Search


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MMsINC code: MMs03193041

Type: Neutral
Formula: C₁₈H₁₄ClN₃O₂S

SMILES:

Clc1ccc(S(=O)(=O)\N=C(/Nc2ncccc2)\c2ccccc2)cc1

InChI:

InChI=1/C18H14ClN3O2S/c19-15-9-11-16(12-10-15)25(23,24)22-18(14-6-2-1-3-7-14)21-17-8-4-5-13-20-17/h1-13H,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4348 kcal/mol

Physical Properties
Molecular Weight: 371.848 g/mol	logS: -5.284	SlogP: 3.9826	Reactive groups: 0

Topological Properties
Globularity: 0.124776	Sterimol/B1: 2.32934	Sterimol/B2: 3.5864	Sterimol/B3: 3.64428
Sterimol/B4: 9.70139	Sterimol/L: 15.3376

Surface and Volume Properties
Accessible surface: 591.899	Positive charged surface: 299.767	Negative charged surface: 292.132	Volume: 323.25
Hydrophobic surface: 524.383	Hydrophilic surface: 67.516

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.