MMsINC Database Search


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MMsINC code: MMs00582057

Type: Neutral
Formula: C₁₈H₂₃NO₃S

SMILES:

S(=O)(=O)(NC1CCCCC1C)c1c2c(cccc2)c(OC)cc1

InChI:

InChI=1/C18H23NO3S/c1-13-7-3-6-10-16(13)19-23(20,21)18-12-11-17(22-2)14-8-4-5-9-15(14)18/h4-5,8-9,11-13,16,19H,3,6-7,10H2,1-2H3/t13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9648 kcal/mol

Physical Properties
Molecular Weight: 333.452 g/mol	logS: -4.82403	SlogP: 3.7054	Reactive groups: 0

Topological Properties
Globularity: 0.14281	Sterimol/B1: 2.24123	Sterimol/B2: 4.38044	Sterimol/B3: 5.3903
Sterimol/B4: 6.46201	Sterimol/L: 14.8391

Surface and Volume Properties
Accessible surface: 535.196	Positive charged surface: 355.847	Negative charged surface: 172.813	Volume: 319.25
Hydrophobic surface: 463.363	Hydrophilic surface: 71.833

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.