MMsINC Database Search


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MMsINC code: MMs00830843

Type: Neutral
Formula: C₁₇H₁₉NO₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(Oc2ccccc2OC)cc1

InChI:

InChI=1/C17H19NO4S/c1-21-16-6-2-3-7-17(16)22-14-8-10-15(11-9-14)23(19,20)18-12-4-5-13-18/h2-3,6-11H,4-5,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4265 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -3.68391	SlogP: 3.272	Reactive groups: 0

Topological Properties
Globularity: 0.0613106	Sterimol/B1: 2.57474	Sterimol/B2: 3.57758	Sterimol/B3: 3.69199
Sterimol/B4: 7.16431	Sterimol/L: 16.4635

Surface and Volume Properties
Accessible surface: 576.288	Positive charged surface: 382.199	Negative charged surface: 194.089	Volume: 307
Hydrophobic surface: 510.16	Hydrophilic surface: 66.128

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.