MMsINC Database Search


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MMsINC code: MMs00064663

Type: Neutral
Formula: C₁₄H₂₁NO₃S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(OC)cc1

InChI:

InChI=1/C14H21NO3S/c1-11-8-12(2)10-15(9-11)19(16,17)14-6-4-13(18-3)5-7-14/h4-7,11-12H,8-10H2,1-3H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0956 kcal/mol

Physical Properties
Molecular Weight: 283.392 g/mol	logS: -2.50651	SlogP: 2.3618	Reactive groups: 0

Topological Properties
Globularity: 0.216025	Sterimol/B1: 2.45447	Sterimol/B2: 3.74246	Sterimol/B3: 5.50143
Sterimol/B4: 6.73669	Sterimol/L: 13.0043

Surface and Volume Properties
Accessible surface: 478.849	Positive charged surface: 333.895	Negative charged surface: 144.954	Volume: 270.875
Hydrophobic surface: 379.705	Hydrophilic surface: 99.144

Pharmacophoric Properties
Hydrogen bond donors: 0	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.