MMsINC Database Search


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MMsINC code: MMs01994251

Type: Neutral
Formula: C₁₈H₂₃NO₃S

SMILES:

S(=O)(=O)(N(C)C1CCCCC1)c1c2c(cccc2)c(OC)cc1

InChI:

InChI=1/C18H23NO3S/c1-19(14-8-4-3-5-9-14)23(20,21)18-13-12-17(22-2)15-10-6-7-11-16(15)18/h6-7,10-14H,3-5,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7337 kcal/mol

Physical Properties
Molecular Weight: 333.452 g/mol	logS: -4.69784	SlogP: 3.8016	Reactive groups: 0

Topological Properties
Globularity: 0.145294	Sterimol/B1: 3.3711	Sterimol/B2: 4.33129	Sterimol/B3: 4.3684
Sterimol/B4: 6.97396	Sterimol/L: 14.673

Surface and Volume Properties
Accessible surface: 543.943	Positive charged surface: 371.177	Negative charged surface: 165.921	Volume: 316.375
Hydrophobic surface: 487.784	Hydrophilic surface: 56.159

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.