MMsINC Database Search


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MMsINC code: MMs00399940

Type: Neutral
Formula: C₁₈H₂₀N₄OS

SMILES:

S(CC(=O)NC(C)C)c1ncc(cc1)-c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C18H20N4OS/c1-11(2)20-16(23)10-24-17-7-5-13(9-19-17)18-21-14-6-4-12(3)8-15(14)22-18/h4-9,11H,10H2,1-3H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8788 kcal/mol

Physical Properties
Molecular Weight: 340.451 g/mol	logS: -5.86567	SlogP: 3.55002	Reactive groups: 0

Topological Properties
Globularity: 0.0120031	Sterimol/B1: 2.36802	Sterimol/B2: 3.21843	Sterimol/B3: 3.39031
Sterimol/B4: 7.34736	Sterimol/L: 20.9829

Surface and Volume Properties
Accessible surface: 638.202	Positive charged surface: 406.815	Negative charged surface: 231.387	Volume: 328.125
Hydrophobic surface: 478.152	Hydrophilic surface: 160.05

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.