MMsINC Database Search


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MMsINC code: MMs03107714

Type: Neutral
Formula: C₂₁H₁₈N₄O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1cc2c(ncnc2Nc2ccccc2)cc1)C

InChI:

InChI=1/C21H18N4O2S/c1-28(26,27)25-18-9-5-6-15(12-18)16-10-11-20-19(13-16)21(23-14-22-20)24-17-7-3-2-4-8-17/h2-14,25H,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.822 kcal/mol

Physical Properties
Molecular Weight: 390.467 g/mol	logS: -6.33036	SlogP: 4.4119	Reactive groups: 0

Topological Properties
Globularity: 0.030462	Sterimol/B1: 2.10481	Sterimol/B2: 4.51311	Sterimol/B3: 4.65367
Sterimol/B4: 6.12334	Sterimol/L: 19.4945

Surface and Volume Properties
Accessible surface: 633.872	Positive charged surface: 335.234	Negative charged surface: 285.271	Volume: 355.25
Hydrophobic surface: 472.257	Hydrophilic surface: 161.615

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.