MMsINC Database Search


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MMsINC code: MMs00563826

Type: Neutral
Formula: C₁₆H₁₁Cl₂N₃O₃S

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)NC1=CC(=CNC1=O)c1ccncc1

InChI:

InChI=1/C16H11Cl2N3O3S/c17-12-1-2-13(18)15(8-12)25(23,24)21-14-7-11(9-20-16(14)22)10-3-5-19-6-4-10/h1-9,21H,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7696 kcal/mol

Physical Properties
Molecular Weight: 396.254 g/mol	logS: -4.37614	SlogP: 2.7215	Reactive groups: 0

Topological Properties
Globularity: 0.172604	Sterimol/B1: 2.53892	Sterimol/B2: 3.39278	Sterimol/B3: 5.33747
Sterimol/B4: 8.68285	Sterimol/L: 13.2604

Surface and Volume Properties
Accessible surface: 530.103	Positive charged surface: 242.146	Negative charged surface: 287.957	Volume: 315
Hydrophobic surface: 361.253	Hydrophilic surface: 168.85

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.