MMsINC Database Search


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MMsINC code: MMs02536163

Type: Neutral
Formula: C₁₄H₁₆N₄O₃S₂

SMILES:

s1ccnc1NC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1

InChI:

InChI=1/C14H16N4O3S2/c19-13(17-14-16-6-9-22-14)11-3-7-18(8-4-11)23(20,21)12-2-1-5-15-10-12/h1-2,5-6,9-11H,3-4,7-8H2,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3816 kcal/mol

Physical Properties
Molecular Weight: 352.439 g/mol	logS: -1.81696	SlogP: 1.5775	Reactive groups: 0

Topological Properties
Globularity: 0.133167	Sterimol/B1: 2.85344	Sterimol/B2: 2.97459	Sterimol/B3: 4.63282
Sterimol/B4: 7.36679	Sterimol/L: 14.655

Surface and Volume Properties
Accessible surface: 543.303	Positive charged surface: 341.652	Negative charged surface: 201.652	Volume: 297.75
Hydrophobic surface: 405.234	Hydrophilic surface: 138.069

Pharmacophoric Properties
Hydrogen bond donors: 1	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.