MMsINC Database Search


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MMsINC code: MMs02300045

Type: Neutral
Formula: C₂₅H₂₂N₄OS

SMILES:

S=C(Nc1ccccc1)c1c(N)c([nH]c1Nc1ccc(cc1)C)C(=O)c1ccccc1

InChI:

InChI=1/C25H22N4OS/c1-16-12-14-19(15-13-16)27-24-20(25(31)28-18-10-6-3-7-11-18)21(26)22(29-24)23(30)17-8-4-2-5-9-17/h2-15,27,29H,26H2,1H3,(H,28,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.985 kcal/mol

Physical Properties
Molecular Weight: 426.544 g/mol	logS: -7.38516	SlogP: 5.66752	Reactive groups: 0

Topological Properties
Globularity: 0.0883787	Sterimol/B1: 2.18298	Sterimol/B2: 4.16472	Sterimol/B3: 4.31371
Sterimol/B4: 12.9427	Sterimol/L: 17.0349

Surface and Volume Properties
Accessible surface: 728.445	Positive charged surface: 386.93	Negative charged surface: 341.514	Volume: 409.375
Hydrophobic surface: 570.787	Hydrophilic surface: 157.658

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.