MMsINC Database Search


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MMsINC code: MMs02107645

Type: Neutral
Formula: C₁₅H₁₂N₄O₂S

SMILES:

S(=O)(=O)(c1cnc(nc1N)-c1ncccc1)c1ccccc1

InChI:

InChI=1/C15H12N4O2S/c16-14-13(22(20,21)11-6-2-1-3-7-11)10-18-15(19-14)12-8-4-5-9-17-12/h1-10H,(H2,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.032 kcal/mol

Physical Properties
Molecular Weight: 312.353 g/mol	logS: -3.68075	SlogP: 1.9536	Reactive groups: 0

Topological Properties
Globularity: 0.0989612	Sterimol/B1: 2.46515	Sterimol/B2: 3.58328	Sterimol/B3: 4.82176
Sterimol/B4: 6.23734	Sterimol/L: 15.4649

Surface and Volume Properties
Accessible surface: 518.52	Positive charged surface: 294.978	Negative charged surface: 223.542	Volume: 271.375
Hydrophobic surface: 372.608	Hydrophilic surface: 145.912

Pharmacophoric Properties
Hydrogen bond donors: 1	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.