MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02549604

Type: Neutral
Formula: C₁₀H₁₅N₃O₂S

SMILES:

S(=O)(=O)(N1CCNCC1)c1ccc(N)cc1

InChI:

InChI=1/C10H15N3O2S/c11-9-1-3-10(4-2-9)16(14,15)13-7-5-12-6-8-13/h1-4,12H,5-8,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8848 kcal/mol

Physical Properties
Molecular Weight: 241.315 g/mol	logS: -0.9351	SlogP: -0.1373	Reactive groups: 0

Topological Properties
Globularity: 0.0992939	Sterimol/B1: 2.42094	Sterimol/B2: 3.23456	Sterimol/B3: 4.04082
Sterimol/B4: 4.82644	Sterimol/L: 12.9262

Surface and Volume Properties
Accessible surface: 430.132	Positive charged surface: 298.104	Negative charged surface: 132.029	Volume: 217.5
Hydrophobic surface: 285.371	Hydrophilic surface: 144.761

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02549605
OAKWOOD-ZINC04244929