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MMsINC code: MMs01391964

Type: Neutral
Formula: C₁₇H₁₇N₅O₂S

SMILES:

S(CC(=O)Nc1cc(ccc1OC)C)c1[nH]nc(n1)-c1ccncc1

InChI:

InChI=1/C17H17N5O2S/c1-11-3-4-14(24-2)13(9-11)19-15(23)10-25-17-20-16(21-22-17)12-5-7-18-8-6-12/h3-9H,10H2,1-2H3,(H,19,23)(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6116 kcal/mol

Physical Properties
Molecular Weight: 355.422 g/mol	logS: -5.55477	SlogP: 2.91452	Reactive groups: 0

Topological Properties
Globularity: 0.0155523	Sterimol/B1: 2.12928	Sterimol/B2: 2.67468	Sterimol/B3: 3.64154
Sterimol/B4: 8.4504	Sterimol/L: 18.952

Surface and Volume Properties
Accessible surface: 630.934	Positive charged surface: 435.786	Negative charged surface: 195.147	Volume: 325.125
Hydrophobic surface: 454.757	Hydrophilic surface: 176.177

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.