MMsINC Database Search


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MMsINC code: MMs02639985

Type: Neutral
Formula: C₁₈H₂₁NO₃S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C18H21NO3S/c20-23(21,19-14-6-1-2-7-15-19)18-12-10-17(11-13-18)22-16-8-4-3-5-9-16/h3-5,8-13H,1-2,6-7,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6567 kcal/mol

Physical Properties
Molecular Weight: 331.436 g/mol	logS: -4.03707	SlogP: 4.0436	Reactive groups: 0

Topological Properties
Globularity: 0.0574123	Sterimol/B1: 3.12463	Sterimol/B2: 3.68566	Sterimol/B3: 4.2143
Sterimol/B4: 4.68653	Sterimol/L: 17.703

Surface and Volume Properties
Accessible surface: 560.795	Positive charged surface: 341.032	Negative charged surface: 219.764	Volume: 312.375
Hydrophobic surface: 514.853	Hydrophilic surface: 45.942

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.