MMsINC Database Search


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MMsINC code: MMs02680723

Type: Neutral
Formula: C₁₅H₁₃N₅O₂S

SMILES:

S(CC(=O)Nc1cc(O)ccc1)c1nncn1-c1cccnc1

InChI:

InChI=1/C15H13N5O2S/c21-13-5-1-3-11(7-13)18-14(22)9-23-15-19-17-10-20(15)12-4-2-6-16-8-12/h1-8,10,21H,9H2,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8524 kcal/mol

Physical Properties
Molecular Weight: 327.368 g/mol	logS: -3.70073	SlogP: 2.0987	Reactive groups: 0

Topological Properties
Globularity: 0.0306048	Sterimol/B1: 2.35921	Sterimol/B2: 3.21226	Sterimol/B3: 3.96428
Sterimol/B4: 6.82042	Sterimol/L: 17.4465

Surface and Volume Properties
Accessible surface: 567.811	Positive charged surface: 348.722	Negative charged surface: 219.089	Volume: 290.125
Hydrophobic surface: 384.987	Hydrophilic surface: 182.824

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.