MMsINC Database Search


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MMsINC code: MMs01009604

Type: Neutral
Formula: C₁₈H₂₁NO₄S

SMILES:

S(=O)(=O)(N1CCC(Oc2ccc(OC)cc2)CC1)c1ccccc1

InChI:

InChI=1/C18H21NO4S/c1-22-15-7-9-16(10-8-15)23-17-11-13-19(14-12-17)24(20,21)18-5-3-2-4-6-18/h2-10,17H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.751 kcal/mol

Physical Properties
Molecular Weight: 347.435 g/mol	logS: -3.74592	SlogP: 2.9273	Reactive groups: 0

Topological Properties
Globularity: 0.106098	Sterimol/B1: 3.30952	Sterimol/B2: 3.98897	Sterimol/B3: 4.96995
Sterimol/B4: 5.34484	Sterimol/L: 17.0033

Surface and Volume Properties
Accessible surface: 579.071	Positive charged surface: 364.613	Negative charged surface: 214.458	Volume: 321.75
Hydrophobic surface: 506.384	Hydrophilic surface: 72.687

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.