MMsINC Database Search


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MMsINC code: MMs02932506

Type: Neutral
Formula: C₁₈H₂₉NO₃S

SMILES:

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

InChI:

InChI=1/C18H29NO3S/c1-3-5-15-22-17-11-13-18(14-12-17)23(20,21)19(4-2)16-9-7-6-8-10-16/h11-14,16H,3-10,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5778 kcal/mol

Physical Properties
Molecular Weight: 339.5 g/mol	logS: -4.19137	SlogP: 4.2088	Reactive groups: 0

Topological Properties
Globularity: 0.0635487	Sterimol/B1: 2.52468	Sterimol/B2: 4.00046	Sterimol/B3: 5.29654
Sterimol/B4: 5.54678	Sterimol/L: 18.7224

Surface and Volume Properties
Accessible surface: 618.758	Positive charged surface: 424.87	Negative charged surface: 193.888	Volume: 340.75
Hydrophobic surface: 518.418	Hydrophilic surface: 100.34

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.