MMsINC Database Search


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MMsINC code: MMs03119961

Type: Neutral
Formula: C₁₀H₁₅N₃O₂S

SMILES:

S(=O)(=O)(Nc1ncccc1)N1CCCCC1

InChI:

InChI=1/C10H15N3O2S/c14-16(15,13-8-4-1-5-9-13)12-10-6-2-3-7-11-10/h2-3,6-7H,1,4-5,8-9H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.9568 kcal/mol

Physical Properties
Molecular Weight: 241.315 g/mol	logS: -0.803	SlogP: 1.2242	Reactive groups: 0

Topological Properties
Globularity: 0.112491	Sterimol/B1: 2.5217	Sterimol/B2: 3.98114	Sterimol/B3: 4.61768
Sterimol/B4: 4.8984	Sterimol/L: 12.4308

Surface and Volume Properties
Accessible surface: 425.558	Positive charged surface: 288.624	Negative charged surface: 136.934	Volume: 218.375
Hydrophobic surface: 340.438	Hydrophilic surface: 85.12

Pharmacophoric Properties
Hydrogen bond donors: 1	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.