MMsINC Database Search


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MMsINC code: MMs00961249

Type: Neutral
Formula: C₁₂H₁₅N₃O₂S

SMILES:

S(=O)(=O)(N1CCn2c(nc3c2cccc3)C1)CC

InChI:

InChI=1/C12H15N3O2S/c1-2-18(16,17)14-7-8-15-11-6-4-3-5-10(11)13-12(15)9-14/h3-6H,2,7-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0608 kcal/mol

Physical Properties
Molecular Weight: 265.337 g/mol	logS: -1.86406	SlogP: 1.7344	Reactive groups: 0

Topological Properties
Globularity: 0.0414032	Sterimol/B1: 3.09314	Sterimol/B2: 3.59918	Sterimol/B3: 3.8792
Sterimol/B4: 4.10074	Sterimol/L: 15.5159

Surface and Volume Properties
Accessible surface: 460.996	Positive charged surface: 288.355	Negative charged surface: 172.641	Volume: 241.125
Hydrophobic surface: 356.136	Hydrophilic surface: 104.86

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.