MMsINC Database Search


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MMsINC code: MMs01976751

Type: Neutral
Formula: C₁₈H₂₃NO₃S

SMILES:

S(=O)(=O)(N1CCCCC1CC)c1cc2c(cc(OC)cc2)cc1

InChI:

InChI=1/C18H23NO3S/c1-3-16-6-4-5-11-19(16)23(20,21)18-10-8-14-12-17(22-2)9-7-15(14)13-18/h7-10,12-13,16H,3-6,11H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5561 kcal/mol

Physical Properties
Molecular Weight: 333.452 g/mol	logS: -4.50983	SlogP: 3.8016	Reactive groups: 0

Topological Properties
Globularity: 0.0639763	Sterimol/B1: 2.17929	Sterimol/B2: 3.54445	Sterimol/B3: 4.28262
Sterimol/B4: 7.97362	Sterimol/L: 16.8281

Surface and Volume Properties
Accessible surface: 553.634	Positive charged surface: 366.371	Negative charged surface: 177.053	Volume: 317.625
Hydrophobic surface: 476.465	Hydrophilic surface: 77.169

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

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.