MMsINC Database Search


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MMsINC code: MMs02947955

Type: Neutral
Formula: C₁₃H₂₁NO₃S

SMILES:

S(=O)(=O)(NCCCCC)c1cc(ccc1OC)C

InChI:

InChI=1/C13H21NO3S/c1-4-5-6-9-14-18(15,16)13-10-11(2)7-8-12(13)17-3/h7-8,10,14H,4-6,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8212 kcal/mol

Physical Properties
Molecular Weight: 271.381 g/mol	logS: -3.30658	SlogP: 2.47212	Reactive groups: 0

Topological Properties
Globularity: 0.0824391	Sterimol/B1: 2.74884	Sterimol/B2: 3.83206	Sterimol/B3: 5.24271
Sterimol/B4: 5.59374	Sterimol/L: 15.9767

Surface and Volume Properties
Accessible surface: 514.394	Positive charged surface: 343.799	Negative charged surface: 170.595	Volume: 263.75
Hydrophobic surface: 406.865	Hydrophilic surface: 107.529

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.