MMsINC Database Search


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MMsINC code: MMs03480503

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₄S

SMILES:

Clc1cc(N=Nc2c3c(ccc2O)cccc3)c(O)cc1S(=O)(=O)NC

InChI:

InChI=1/C17H14ClN3O4S/c1-19-26(24,25)16-9-15(23)13(8-12(16)18)20-21-17-11-5-3-2-4-10(11)6-7-14(17)22/h2-9,19,22-23H,1H3/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1545 kcal/mol

Physical Properties
Molecular Weight: 391.835 g/mol	logS: -5.00393	SlogP: 4.2279	Reactive groups: 0

Topological Properties
Globularity: 0.0365303	Sterimol/B1: 2.23805	Sterimol/B2: 4.62431	Sterimol/B3: 5.45723
Sterimol/B4: 5.54425	Sterimol/L: 16.38

Surface and Volume Properties
Accessible surface: 589.357	Positive charged surface: 308.246	Negative charged surface: 270.939	Volume: 324.375
Hydrophobic surface: 436.085	Hydrophilic surface: 153.272

Pharmacophoric Properties
Hydrogen bond donors: 3	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.