MMsINC Database Search


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MMsINC code: MMs00293075

Type: Neutral
Formula: C₁₇H₁₇N₅O₂S

SMILES:

S(=O)(=O)(\N=C(\Nc1nc(c2c(n1)cccc2)C)/N)c1ccc(cc1)C

InChI:

InChI=1/C17H17N5O2S/c1-11-7-9-13(10-8-11)25(23,24)22-16(18)21-17-19-12(2)14-5-3-4-6-15(14)20-17/h3-10H,1-2H3,(H3,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9434 kcal/mol

Physical Properties
Molecular Weight: 355.422 g/mol	logS: -5.81449	SlogP: 2.36214	Reactive groups: 0

Topological Properties
Globularity: 0.0647655	Sterimol/B1: 3.52696	Sterimol/B2: 3.70631	Sterimol/B3: 3.82143
Sterimol/B4: 8.76118	Sterimol/L: 15.2852

Surface and Volume Properties
Accessible surface: 573.787	Positive charged surface: 332.996	Negative charged surface: 235.634	Volume: 316.875
Hydrophobic surface: 402.486	Hydrophilic surface: 171.301

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.