MMsINC Database Search


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MMsINC code: MMs01295615

Type: Neutral
Formula: C₁₆H₁₂N₄O₅S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)C=2C=CC(OC=2)=O)cc1

InChI:

InChI=1/C16H12N4O5S/c21-14-7-2-11(10-25-14)15(22)19-12-3-5-13(6-4-12)26(23,24)20-16-17-8-1-9-18-16/h1-10H,(H,19,22)(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.132 kcal/mol

Physical Properties
Molecular Weight: 372.361 g/mol	logS: -4.41861	SlogP: 1.2128	Reactive groups: 0

Topological Properties
Globularity: 0.0398707	Sterimol/B1: 2.5423	Sterimol/B2: 2.96438	Sterimol/B3: 3.95783
Sterimol/B4: 7.90425	Sterimol/L: 17.9078

Surface and Volume Properties
Accessible surface: 570.747	Positive charged surface: 296.139	Negative charged surface: 274.608	Volume: 303
Hydrophobic surface: 351.032	Hydrophilic surface: 219.715

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.