MMsINC Database Search


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MMsINC code: MMs00858752

Type: Neutral
Formula: C₂₁H₂₀N₄O₂S

SMILES:

S(=O)(=O)(Nc1c2nc(-n3nc(cc3C)C)ccc2ccc1)c1ccc(cc1)C

InChI:

InChI=1/C21H20N4O2S/c1-14-7-10-18(11-8-14)28(26,27)24-19-6-4-5-17-9-12-20(22-21(17)19)25-16(3)13-15(2)23-25/h4-13,24H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.004 kcal/mol

Physical Properties
Molecular Weight: 392.483 g/mol	logS: -5.20113	SlogP: 4.14656	Reactive groups: 0

Topological Properties
Globularity: 0.228607	Sterimol/B1: 2.27359	Sterimol/B2: 2.42046	Sterimol/B3: 7.35699
Sterimol/B4: 8.71891	Sterimol/L: 15.4414

Surface and Volume Properties
Accessible surface: 638.287	Positive charged surface: 346.78	Negative charged surface: 286.798	Volume: 365
Hydrophobic surface: 539.461	Hydrophilic surface: 98.826

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.