MMsINC Database Search


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MMsINC code: MMs01853268

Type: Neutral
Formula: C₂₀H₁₈N₄OS

SMILES:

s1c2n(nc(c2cc1C(=O)NCc1ncccc1)C)-c1cc(ccc1)C

InChI:

InChI=1/C20H18N4OS/c1-13-6-5-8-16(10-13)24-20-17(14(2)23-24)11-18(26-20)19(25)22-12-15-7-3-4-9-21-15/h3-11H,12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0312 kcal/mol

Physical Properties
Molecular Weight: 362.457 g/mol	logS: -5.55276	SlogP: 4.29524	Reactive groups: 0

Topological Properties
Globularity: 0.0398001	Sterimol/B1: 3.02517	Sterimol/B2: 3.18919	Sterimol/B3: 4.18252
Sterimol/B4: 8.79221	Sterimol/L: 17.2557

Surface and Volume Properties
Accessible surface: 651.361	Positive charged surface: 366.96	Negative charged surface: 278.268	Volume: 346
Hydrophobic surface: 574.776	Hydrophilic surface: 76.585

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.