MMsINC Database Search


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MMsINC code: MMs02427714

Type: Neutral
Formula: C₁₁H₁₇N₃O₂S

SMILES:

S(=O)(=O)(N)c1cc(N)c(N2CCCCC2)cc1

InChI:

InChI=1/C11H17N3O2S/c12-10-8-9(17(13,15)16)4-5-11(10)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7,12H2,(H2,13,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2141 kcal/mol

Physical Properties
Molecular Weight: 255.342 g/mol	logS: -2.01393	SlogP: 0.9065	Reactive groups: 0

Topological Properties
Globularity: 0.11361	Sterimol/B1: 2.46888	Sterimol/B2: 3.18797	Sterimol/B3: 4.16097
Sterimol/B4: 5.89402	Sterimol/L: 13.9795

Surface and Volume Properties
Accessible surface: 453.597	Positive charged surface: 305.513	Negative charged surface: 148.084	Volume: 229.75
Hydrophobic surface: 263.487	Hydrophilic surface: 190.11

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02427715
NCID-ZINC05011350