MMsINC Database Search


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MMsINC code: MMs01658927

Type: Neutral
Formula: C₁₇H₂₃N₅O₃S₂

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(NC(=S)NCCCn2ccnc2)cc1

InChI:

InChI=1/C17H23N5O3S2/c23-27(24,22-10-12-25-13-11-22)16-4-2-15(3-5-16)20-17(26)19-6-1-8-21-9-7-18-14-21/h2-5,7,9,14H,1,6,8,10-13H2,(H2,19,20,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7576 kcal/mol

Physical Properties
Molecular Weight: 409.535 g/mol	logS: -3.34421	SlogP: 1.5471	Reactive groups: 0

Topological Properties
Globularity: 0.029896	Sterimol/B1: 3.64366	Sterimol/B2: 3.98943	Sterimol/B3: 4.00939
Sterimol/B4: 4.71861	Sterimol/L: 21.5863

Surface and Volume Properties
Accessible surface: 675.537	Positive charged surface: 473.76	Negative charged surface: 201.777	Volume: 366.375
Hydrophobic surface: 480.345	Hydrophilic surface: 195.192

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.