MMsINC Database Search


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MMsINC code: MMs01237221

Type: Neutral
Formula: C₁₇H₁₄N₄O₄S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)\C=C\c2occc2)cc1

InChI:

InChI=1/C17H14N4O4S/c22-16(9-6-14-3-1-12-25-14)20-13-4-7-15(8-5-13)26(23,24)21-17-18-10-2-11-19-17/h1-12H,(H,20,22)(H,18,19,21)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.7379 kcal/mol

Physical Properties
Molecular Weight: 370.389 g/mol	logS: -4.7787	SlogP: 2.5223	Reactive groups: 0

Topological Properties
Globularity: 0.0460661	Sterimol/B1: 3.54971	Sterimol/B2: 3.99874	Sterimol/B3: 4.62307
Sterimol/B4: 5.9556	Sterimol/L: 18.6529

Surface and Volume Properties
Accessible surface: 598.667	Positive charged surface: 328.154	Negative charged surface: 270.513	Volume: 319
Hydrophobic surface: 433.427	Hydrophilic surface: 165.24

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.