MMsINC Database Search


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MMsINC code: MMs01950688

Type: Neutral
Formula: C₁₅H₁₃N₅O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)N)c1[nH]c2cccnc2n1

InChI:

InChI=1/C15H13N5O2S/c16-13(22)9-3-5-10(6-4-9)18-12(21)8-23-15-19-11-2-1-7-17-14(11)20-15/h1-7H,8H2,(H2,16,22)(H,18,21)(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7373 kcal/mol

Physical Properties
Molecular Weight: 327.368 g/mol	logS: -5.65519	SlogP: 1.7876	Reactive groups: 0

Topological Properties
Globularity: 0.0081183	Sterimol/B1: 2.47041	Sterimol/B2: 2.91348	Sterimol/B3: 3.8617
Sterimol/B4: 4.05471	Sterimol/L: 20.1493

Surface and Volume Properties
Accessible surface: 564.128	Positive charged surface: 337.331	Negative charged surface: 226.797	Volume: 287.25
Hydrophobic surface: 304.906	Hydrophilic surface: 259.222

Pharmacophoric Properties
Hydrogen bond donors: 4	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.