MMsINC Database Search


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MMsINC code: MMs02953637

Type: Neutral
Formula: C₁₈H₂₅NO₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1c2c(cccc2)c(OCCCC)cc1

InChI:

InChI=1/C18H25NO3S/c1-4-7-14-22-17-12-13-18(16-11-9-8-10-15(16)17)23(20,21)19(5-2)6-3/h8-13H,4-7,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3292 kcal/mol

Physical Properties
Molecular Weight: 335.468 g/mol	logS: -4.92532	SlogP: 4.0492	Reactive groups: 0

Topological Properties
Globularity: 0.0764828	Sterimol/B1: 2.61622	Sterimol/B2: 3.78757	Sterimol/B3: 4.66104
Sterimol/B4: 8.41469	Sterimol/L: 16.3683

Surface and Volume Properties
Accessible surface: 597.087	Positive charged surface: 385.31	Negative charged surface: 201.527	Volume: 329.875
Hydrophobic surface: 485.159	Hydrophilic surface: 111.928

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.