MMsINC Database Search


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MMsINC code: MMs03242413

Type: Neutral
Formula: C₂₀H₁₈N₄O₂S

SMILES:

S(=O)(=O)(Nc1ccccc1Cn1nnc2c1cccc2)c1ccc(cc1)C

InChI:

InChI=1/C20H18N4O2S/c1-15-10-12-17(13-11-15)27(25,26)22-18-7-3-2-6-16(18)14-24-20-9-5-4-8-19(20)21-23-24/h2-13,22H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5939 kcal/mol

Physical Properties
Molecular Weight: 378.456 g/mol	logS: -4.95433	SlogP: 3.85522	Reactive groups: 0

Topological Properties
Globularity: 0.350264	Sterimol/B1: 2.13456	Sterimol/B2: 3.1768	Sterimol/B3: 6.15761
Sterimol/B4: 9.36641	Sterimol/L: 12.4443

Surface and Volume Properties
Accessible surface: 558.893	Positive charged surface: 295.875	Negative charged surface: 263.017	Volume: 346.25
Hydrophobic surface: 447.603	Hydrophilic surface: 111.29

Pharmacophoric Properties
Hydrogen bond donors: 1	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.