MMsINC Database Search


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MMsINC code: MMs03811196

Type: Neutral
Formula: C₁₄H₂₃NO₃S

SMILES:

S(=O)(=O)(NCCCC)c1c(C)c(C)c(OC)cc1C

InChI:

InChI=1/C14H23NO3S/c1-6-7-8-15-19(16,17)14-10(2)9-13(18-5)11(3)12(14)4/h9,15H,6-8H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5881 kcal/mol

Physical Properties
Molecular Weight: 285.408 g/mol	logS: -2.79885	SlogP: 2.69886	Reactive groups: 0

Topological Properties
Globularity: 0.142086	Sterimol/B1: 2.53763	Sterimol/B2: 4.06506	Sterimol/B3: 5.53901
Sterimol/B4: 5.91378	Sterimol/L: 14.2617

Surface and Volume Properties
Accessible surface: 526.425	Positive charged surface: 365.234	Negative charged surface: 161.192	Volume: 280.25
Hydrophobic surface: 434.337	Hydrophilic surface: 92.088

Pharmacophoric Properties
Hydrogen bond donors: 1	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.