MMsINC Database Search


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MMsINC code: MMs00330805

Type: Neutral
Formula: C₁₅H₁₁N₅OS

SMILES:

S(CC=1NC(=O)c2c(N=1)cccc2)c1[nH]c2cccnc2n1

InChI:

InChI=1/C15H11N5OS/c21-14-9-4-1-2-5-10(9)17-12(19-14)8-22-15-18-11-6-3-7-16-13(11)20-15/h1-7H,8H2,(H,16,18,20)(H,17,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1785 kcal/mol

Physical Properties
Molecular Weight: 309.353 g/mol	logS: -6.00755	SlogP: 2.5236	Reactive groups: 0

Topological Properties
Globularity: 0.00222782	Sterimol/B1: 2.37387	Sterimol/B2: 2.37624	Sterimol/B3: 3.60455
Sterimol/B4: 5.42983	Sterimol/L: 18.1915

Surface and Volume Properties
Accessible surface: 534.184	Positive charged surface: 316.508	Negative charged surface: 217.675	Volume: 272
Hydrophobic surface: 344.811	Hydrophilic surface: 189.373

Pharmacophoric Properties
Hydrogen bond donors: 3	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.