MMsINC Database Search


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MMsINC code: MMs02256067

Type: Neutral
Formula: C₁₁H₁₄N₄O₂S₂

SMILES:

s1c(nnc1NS(=O)(=O)c1ccc(N)cc1)CCC

InChI:

InChI=1/C11H14N4O2S2/c1-2-3-10-13-14-11(18-10)15-19(16,17)9-6-4-8(12)5-7-9/h4-7H,2-3,12H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3936 kcal/mol

Physical Properties
Molecular Weight: 298.391 g/mol	logS: -3.41509	SlogP: 1.87357	Reactive groups: 0

Topological Properties
Globularity: 0.0553105	Sterimol/B1: 3.46076	Sterimol/B2: 3.8366	Sterimol/B3: 3.86351
Sterimol/B4: 6.17927	Sterimol/L: 15.1695

Surface and Volume Properties
Accessible surface: 512.126	Positive charged surface: 287.252	Negative charged surface: 224.874	Volume: 254.375
Hydrophobic surface: 310.913	Hydrophilic surface: 201.213

Pharmacophoric Properties
Hydrogen bond donors: 2	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.