MMsINC Database Search


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MMsINC code: MMs01853810

Type: Neutral
Formula: C₂₀H₁₈N₄OS

SMILES:

s1c2n(nc(c2cc1C(=O)NCc1ncccc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C20H18N4OS/c1-13-6-8-16(9-7-13)24-20-17(14(2)23-24)11-18(26-20)19(25)22-12-15-5-3-4-10-21-15/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)=95.1033 kcal/mol

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

Topological Properties
Globularity: 0.0369321	Sterimol/B1: 2.27181	Sterimol/B2: 3.37624	Sterimol/B3: 3.92335
Sterimol/B4: 10.7546	Sterimol/L: 16.2198

Surface and Volume Properties
Accessible surface: 656.779	Positive charged surface: 368.22	Negative charged surface: 282.301	Volume: 345.125
Hydrophobic surface: 580.812	Hydrophilic surface: 75.967

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.