MMsINC Database Search


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MMsINC code: MMs01280488

Type: Neutral
Formula: C₂₀H₁₈N₄OS

SMILES:

s1c(CC(=O)Nc2[nH]c3c(n2)cccc3)c(nc1C)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8453 kcal/mol

Physical Properties
Molecular Weight: 362.457 g/mol	logS: -6.32172	SlogP: 4.48441	Reactive groups: 0

Topological Properties
Globularity: 0.0981061	Sterimol/B1: 1.969	Sterimol/B2: 3.4662	Sterimol/B3: 4.78306
Sterimol/B4: 11.1683	Sterimol/L: 16.2033

Surface and Volume Properties
Accessible surface: 635.595	Positive charged surface: 363.828	Negative charged surface: 271.767	Volume: 340.625
Hydrophobic surface: 541.959	Hydrophilic surface: 93.636

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.