MMsINC Database Search


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MMsINC code: MMs03039309

Type: Neutral
Formula: C₁₃H₂₀N₂O₃S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)C(O)CN1CCNCC1

InChI:

InChI=1/C13H20N2O3S/c1-19(17,18)12-4-2-11(3-5-12)13(16)10-15-8-6-14-7-9-15/h2-5,13-14,16H,6-10H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2524 kcal/mol

Physical Properties
Molecular Weight: 284.38 g/mol	logS: -1.11026	SlogP: 0.1242	Reactive groups: 0

Topological Properties
Globularity: 0.0517776	Sterimol/B1: 3.13859	Sterimol/B2: 3.55149	Sterimol/B3: 3.83565
Sterimol/B4: 4.27744	Sterimol/L: 16.6089

Surface and Volume Properties
Accessible surface: 511.712	Positive charged surface: 350.232	Negative charged surface: 161.48	Volume: 264.25
Hydrophobic surface: 374.187	Hydrophilic surface: 137.525

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03039310
PUBCHEM-ZINC03677251