MMsINC Database Search


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MMsINC code: MMs01386576

Type: Neutral
Formula: C₁₈H₁₄Cl₂N₄O₃S

SMILES:

Clc1cc(ccc1Cl)CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1

InChI:

InChI=1/C18H14Cl2N4O3S/c19-15-7-2-12(10-16(15)20)11-17(25)23-13-3-5-14(6-4-13)28(26,27)24-18-21-8-1-9-22-18/h1-10H,11H2,(H,23,25)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8693 kcal/mol

Physical Properties
Molecular Weight: 437.307 g/mol	logS: -6.05136	SlogP: 3.76537	Reactive groups: 0

Topological Properties
Globularity: 0.0588917	Sterimol/B1: 2.44626	Sterimol/B2: 4.0153	Sterimol/B3: 4.87145
Sterimol/B4: 6.97376	Sterimol/L: 19.7554

Surface and Volume Properties
Accessible surface: 654.436	Positive charged surface: 327.864	Negative charged surface: 326.571	Volume: 354.5
Hydrophobic surface: 501.607	Hydrophilic surface: 152.829

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.