MMsINC Database Search


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MMsINC code: MMs03473602

Type: Neutral
Formula: C₁₂H₁₉NO₃S

SMILES:

S(=O)(=O)(N(CCCC)C)c1ccc(OC)cc1

InChI:

InChI=1/C12H19NO3S/c1-4-5-10-13(2)17(14,15)12-8-6-11(16-3)7-9-12/h6-9H,4-5,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9524 kcal/mol

Physical Properties
Molecular Weight: 257.354 g/mol	logS: -2.39302	SlogP: 2.1158	Reactive groups: 0

Topological Properties
Globularity: 0.136674	Sterimol/B1: 2.41008	Sterimol/B2: 2.63657	Sterimol/B3: 4.89359
Sterimol/B4: 8.64433	Sterimol/L: 12.3869

Surface and Volume Properties
Accessible surface: 477.113	Positive charged surface: 338.073	Negative charged surface: 139.041	Volume: 246.875
Hydrophobic surface: 386.649	Hydrophilic surface: 90.464

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.