MMsINC Database Search


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

MMsINC code: MMs00935615

Type: Neutral
Formula: C₁₄H₁₉NO₃S₂

SMILES:

s1c2c(cc1C(=O)NC1CCCCC1C)CS(=O)(=O)C2

InChI:

InChI=1/C14H19NO3S2/c1-9-4-2-3-5-11(9)15-14(16)12-6-10-7-20(17,18)8-13(10)19-12/h6,9,11H,2-5,7-8H2,1H3,(H,15,16)/t9-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0952 kcal/mol

Physical Properties
Molecular Weight: 313.442 g/mol	logS: -3.37064	SlogP: 3.0178	Reactive groups: 0

Topological Properties
Globularity: 0.0594133	Sterimol/B1: 2.35769	Sterimol/B2: 2.5351	Sterimol/B3: 4.35012
Sterimol/B4: 6.20944	Sterimol/L: 16.8461

Surface and Volume Properties
Accessible surface: 529.27	Positive charged surface: 320.077	Negative charged surface: 209.193	Volume: 278.375
Hydrophobic surface: 395.991	Hydrophilic surface: 133.279

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.