MMsINC Database Search


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MMsINC code: MMs00122561

Type: Neutral
Formula: C₁₃H₁₉NO₃S

SMILES:

S(=O)(=O)(N1CCC(O)CC1C)c1ccc(cc1)C

InChI:

InChI=1/C13H19NO3S/c1-10-3-5-13(6-4-10)18(16,17)14-8-7-12(15)9-11(14)2/h3-6,11-12,15H,7-9H2,1-2H3/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2097 kcal/mol

Physical Properties
Molecular Weight: 269.365 g/mol	logS: -2.44941	SlogP: 1.52892	Reactive groups: 0

Topological Properties
Globularity: 0.110544	Sterimol/B1: 2.39576	Sterimol/B2: 3.99398	Sterimol/B3: 4.04858
Sterimol/B4: 5.35772	Sterimol/L: 14.6032

Surface and Volume Properties
Accessible surface: 474.292	Positive charged surface: 287.744	Negative charged surface: 186.548	Volume: 252
Hydrophobic surface: 350.77	Hydrophilic surface: 123.522

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

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Ions/Tautomers related molecules: no related molecules available.