MMsINC Database Search


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MMsINC code: MMs00521622

Type: Neutral
Formula: C₁₈H₂₁NO₃S

SMILES:

S(=O)(=O)(NC1CCCCC1Oc1ccccc1)c1ccccc1

InChI:

InChI=1/C18H21NO3S/c20-23(21,16-11-5-2-6-12-16)19-17-13-7-8-14-18(17)22-15-9-3-1-4-10-15/h1-6,9-12,17-19H,7-8,13-14H2/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2124 kcal/mol

Physical Properties
Molecular Weight: 331.436 g/mol	logS: -4.0235	SlogP: 3.3551	Reactive groups: 0

Topological Properties
Globularity: 0.202088	Sterimol/B1: 3.10287	Sterimol/B2: 4.13996	Sterimol/B3: 4.78986
Sterimol/B4: 9.20306	Sterimol/L: 12.673

Surface and Volume Properties
Accessible surface: 548.839	Positive charged surface: 317.558	Negative charged surface: 231.281	Volume: 313.75
Hydrophobic surface: 474.369	Hydrophilic surface: 74.47

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.