MMsINC Database Search


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MMsINC code: MMs02932335

Type: Neutral
Formula: C₁₇H₂₇NO₃S

SMILES:

S(=O)(=O)(N(C)C1CCCCC1)c1ccc(OCCCC)cc1

InChI:

InChI=1/C17H27NO3S/c1-3-4-14-21-16-10-12-17(13-11-16)22(19,20)18(2)15-8-6-5-7-9-15/h10-13,15H,3-9,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5516 kcal/mol

Physical Properties
Molecular Weight: 325.473 g/mol	logS: -3.86416	SlogP: 3.8187	Reactive groups: 0

Topological Properties
Globularity: 0.0605515	Sterimol/B1: 3.0718	Sterimol/B2: 3.66417	Sterimol/B3: 4.71127
Sterimol/B4: 6.12958	Sterimol/L: 18.7553

Surface and Volume Properties
Accessible surface: 589.3	Positive charged surface: 412.918	Negative charged surface: 176.383	Volume: 324.5
Hydrophobic surface: 506.897	Hydrophilic surface: 82.403

Pharmacophoric Properties
Hydrogen bond donors: 0	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.