MMsINC Database Search


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MMsINC code: MMs01176022

Type: Neutral
Formula: C₂₄H₁₈N₄OS

SMILES:

s1c2cc(ccc2nc1)C(=O)N(Cc1[nH]cnc1)c1cc(ccc1)-c1ccccc1

InChI:

InChI=1/C24H18N4OS/c29-24(19-9-10-22-23(12-19)30-16-27-22)28(14-20-13-25-15-26-20)21-8-4-7-18(11-21)17-5-2-1-3-6-17/h1-13,15-16H,14H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.05 kcal/mol

Physical Properties
Molecular Weight: 410.501 g/mol	logS: -6.88541	SlogP: 5.7998	Reactive groups: 0

Topological Properties
Globularity: 0.104806	Sterimol/B1: 3.1823	Sterimol/B2: 3.30728	Sterimol/B3: 5.40944
Sterimol/B4: 8.03218	Sterimol/L: 18.2886

Surface and Volume Properties
Accessible surface: 649.661	Positive charged surface: 361.252	Negative charged surface: 276.749	Volume: 381.625
Hydrophobic surface: 535.315	Hydrophilic surface: 114.346

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.