MMsINC Database Search


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MMsINC code: MMs03803067

Type: Neutral
Formula: C₁₇H₁₈N₄OS

SMILES:

s1cccc1/C(=N\NC(=O)c1cc2nc(n(c2cc1)CC)C)/C

InChI:

InChI=1/C17H18N4OS/c1-4-21-12(3)18-14-10-13(7-8-15(14)21)17(22)20-19-11(2)16-6-5-9-23-16/h5-10H,4H2,1-3H3,(H,20,22)/b19-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.28 kcal/mol

Physical Properties
Molecular Weight: 326.424 g/mol	logS: -4.28419	SlogP: 3.84652	Reactive groups: 0

Topological Properties
Globularity: 0.0199381	Sterimol/B1: 2.45497	Sterimol/B2: 3.21305	Sterimol/B3: 3.42989
Sterimol/B4: 7.00648	Sterimol/L: 16.3137

Surface and Volume Properties
Accessible surface: 579.442	Positive charged surface: 325.027	Negative charged surface: 254.416	Volume: 310.375
Hydrophobic surface: 469.603	Hydrophilic surface: 109.839

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.