MMsINC Database Search


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MMsINC code: MMs01421013

Type: Neutral
Formula: C₁₈H₁₃Cl₃N₄O₄S

SMILES:

Clc1cc(Cl)c(Cl)cc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1

InChI:

InChI=1/C18H13Cl3N4O4S/c19-13-8-15(21)16(9-14(13)20)29-10-17(26)24-11-2-4-12(5-3-11)30(27,28)25-18-22-6-1-7-23-18/h1-9H,10H2,(H,24,26)(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4656 kcal/mol

Physical Properties
Molecular Weight: 487.751 g/mol	logS: -6.801	SlogP: 4.2551	Reactive groups: 0

Topological Properties
Globularity: 0.027095	Sterimol/B1: 2.86668	Sterimol/B2: 3.01787	Sterimol/B3: 4.06119
Sterimol/B4: 7.78337	Sterimol/L: 21.1693

Surface and Volume Properties
Accessible surface: 695.257	Positive charged surface: 311.434	Negative charged surface: 383.823	Volume: 379.25
Hydrophobic surface: 531.823	Hydrophilic surface: 163.434

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.