MMsINC Database Search


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MMsINC code: MMs02099080

Type: Neutral
Formula: C₂₅H₁₈N₄O₂S₂

SMILES:

s1c(-c2nc(ncc2S(=O)(=O)c2ccccc2)-c2ccncc2)c(nc1-c1ccccc1)C

InChI:

InChI=1/C25H18N4O2S2/c1-17-23(32-25(28-17)19-8-4-2-5-9-19)22-21(33(30,31)20-10-6-3-7-11-20)16-27-24(29-22)18-12-14-26-15-13-18/h2-16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.101 kcal/mol

Physical Properties
Molecular Weight: 470.577 g/mol	logS: -7.91247	SlogP: 5.47032	Reactive groups: 0

Topological Properties
Globularity: 0.182427	Sterimol/B1: 2.19327	Sterimol/B2: 5.86623	Sterimol/B3: 7.50135
Sterimol/B4: 8.57316	Sterimol/L: 18.198

Surface and Volume Properties
Accessible surface: 710.174	Positive charged surface: 399.111	Negative charged surface: 305.481	Volume: 419.875
Hydrophobic surface: 629.591	Hydrophilic surface: 80.583

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.