MMsINC Database Search


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MMsINC code: MMs00127221

Type: Neutral
Formula: C₁₄H₂₁NO₃S

SMILES:

S(=O)(=O)(N1CCCCC1C)c1ccc(OCC)cc1

InChI:

InChI=1/C14H21NO3S/c1-3-18-13-7-9-14(10-8-13)19(16,17)15-11-5-4-6-12(15)2/h7-10,12H,3-6,11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.009 kcal/mol

Physical Properties
Molecular Weight: 283.392 g/mol	logS: -2.75739	SlogP: 2.6484	Reactive groups: 0

Topological Properties
Globularity: 0.0753676	Sterimol/B1: 2.8147	Sterimol/B2: 4.32357	Sterimol/B3: 4.43681
Sterimol/B4: 4.9846	Sterimol/L: 15.6764

Surface and Volume Properties
Accessible surface: 505.437	Positive charged surface: 336.959	Negative charged surface: 168.478	Volume: 268.125
Hydrophobic surface: 412.219	Hydrophilic surface: 93.218

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.