MMsINC Database Search


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MMsINC code: MMs00504345

Type: Neutral
Formula: C₁₄H₂₁NO₃S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1cc(C)c(OC)cc1

InChI:

InChI=1/C14H21NO3S/c1-11-10-13(8-9-14(11)18-2)19(16,17)15-12-6-4-3-5-7-12/h8-10,12,15H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2638 kcal/mol

Physical Properties
Molecular Weight: 283.392 g/mol	logS: -2.90485	SlogP: 2.61462	Reactive groups: 0

Topological Properties
Globularity: 0.141608	Sterimol/B1: 2.81832	Sterimol/B2: 3.76869	Sterimol/B3: 5.63964
Sterimol/B4: 6.02138	Sterimol/L: 13.3107

Surface and Volume Properties
Accessible surface: 512.148	Positive charged surface: 360.205	Negative charged surface: 151.943	Volume: 271
Hydrophobic surface: 431.718	Hydrophilic surface: 80.43

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.