MMsINC Database Search


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MMsINC code: MMs00217030

Type: Neutral
Formula: C₁₈H₁₅ClN₄O₄S

SMILES:

Clc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1

InChI:

InChI=1/C18H15ClN4O4S/c19-15-4-1-2-5-16(15)27-12-17(24)22-13-6-8-14(9-7-13)28(25,26)23-18-20-10-3-11-21-18/h1-11H,12H2,(H,22,24)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7026 kcal/mol

Physical Properties
Molecular Weight: 418.861 g/mol	logS: -5.33242	SlogP: 2.9483	Reactive groups: 0

Topological Properties
Globularity: 0.0240041	Sterimol/B1: 3.27967	Sterimol/B2: 3.29647	Sterimol/B3: 3.89291
Sterimol/B4: 6.94188	Sterimol/L: 20.17

Surface and Volume Properties
Accessible surface: 651.123	Positive charged surface: 350.243	Negative charged surface: 300.88	Volume: 349.5
Hydrophobic surface: 490.124	Hydrophilic surface: 160.999

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.