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MMsINC code: MMs03020227

Type: Neutral
Formula: C₁₄H₁₇N₅O₂S

SMILES:

S(CC(=O)NCc1ccccc1OC)c1nc(N)cc(n1)N

InChI:

InChI=1/C14H17N5O2S/c1-21-10-5-3-2-4-9(10)7-17-13(20)8-22-14-18-11(15)6-12(16)19-14/h2-6H,7-8H2,1H3,(H,17,20)(H4,15,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.3041 kcal/mol

Physical Properties
Molecular Weight: 319.389 g/mol	logS: -3.96601	SlogP: 1.3245	Reactive groups: 0

Topological Properties
Globularity: 0.0816707	Sterimol/B1: 2.28693	Sterimol/B2: 2.39327	Sterimol/B3: 6.14214
Sterimol/B4: 6.39589	Sterimol/L: 17.6514

Surface and Volume Properties
Accessible surface: 589.77	Positive charged surface: 405.396	Negative charged surface: 184.374	Volume: 292.25
Hydrophobic surface: 318.305	Hydrophilic surface: 271.465

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.