MMsINC Database Search


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MMsINC code: MMs00962996

Type: Neutral
Formula: C₁₈H₁₉N₅O₃S₂

SMILES:

s1nc2c(n1)cccc2S(=O)(=O)N1CCC(CC1)C(=O)NCc1cccnc1

InChI:

InChI=1/C18H19N5O3S2/c24-18(20-12-13-3-2-8-19-11-13)14-6-9-23(10-7-14)28(25,26)16-5-1-4-15-17(16)22-27-21-15/h1-5,8,11,14H,6-7,9-10,12H2,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9871 kcal/mol

Physical Properties
Molecular Weight: 417.514 g/mol	logS: -2.79938	SlogP: 2.0698	Reactive groups: 0

Topological Properties
Globularity: 0.133208	Sterimol/B1: 2.44838	Sterimol/B2: 4.14587	Sterimol/B3: 5.85672
Sterimol/B4: 7.68605	Sterimol/L: 16.0917

Surface and Volume Properties
Accessible surface: 620.512	Positive charged surface: 417.306	Negative charged surface: 203.205	Volume: 352.75
Hydrophobic surface: 416.954	Hydrophilic surface: 203.558

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

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Ions/Tautomers related molecules: no related molecules available.