MMsINC Database Search


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MMsINC code: MMs03217934

Type: Neutral
Formula: C₁₀H₁₆N₂O₃S₂

SMILES:

S(S(O)(=O)=O)CCNCCNc1ccccc1

InChI:

InChI=1/C10H16N2O3S2/c13-17(14,15)16-9-8-11-6-7-12-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8507 kcal/mol

Physical Properties
Molecular Weight: 276.381 g/mol	logS: -2.07263	SlogP: 0.6584	Reactive groups: 0

Topological Properties
Globularity: 0.0436933	Sterimol/B1: 3.35874	Sterimol/B2: 3.47831	Sterimol/B3: 3.77476
Sterimol/B4: 4.21024	Sterimol/L: 17.2759

Surface and Volume Properties
Accessible surface: 508.908	Positive charged surface: 285.928	Negative charged surface: 222.98	Volume: 240.875
Hydrophobic surface: 311.595	Hydrophilic surface: 197.313

Pharmacophoric Properties
Hydrogen bond donors: 5	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.