MMsINC Database Search


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MMsINC code: MMs00059784

Type: Neutral
Formula: C₁₃H₁₉NO₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)C)c1ccc(OC)cc1

InChI:

InChI=1/C13H19NO3S/c1-11-4-3-9-14(10-11)18(15,16)13-7-5-12(17-2)6-8-13/h5-8,11H,3-4,9-10H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6603 kcal/mol

Physical Properties
Molecular Weight: 269.365 g/mol	logS: -2.30474	SlogP: 2.1158	Reactive groups: 0

Topological Properties
Globularity: 0.0847291	Sterimol/B1: 2.54898	Sterimol/B2: 2.63102	Sterimol/B3: 4.90773
Sterimol/B4: 6.01541	Sterimol/L: 15.1354

Surface and Volume Properties
Accessible surface: 483.735	Positive charged surface: 333.637	Negative charged surface: 150.098	Volume: 252.625
Hydrophobic surface: 398.688	Hydrophilic surface: 85.047

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.