MMsINC Database Search


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MMsINC code: MMs00654131

Type: Neutral
Formula: C₁₈H₂₁NO₂S

SMILES:

s1cc(c2CCCCc12)C(=O)NCCc1ccccc1OC

InChI:

InChI=1/C18H21NO2S/c1-21-16-8-4-2-6-13(16)10-11-19-18(20)15-12-22-17-9-5-3-7-14(15)17/h2,4,6,8,12H,3,5,7,9-11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3397 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -4.15332	SlogP: 3.60791	Reactive groups: 0

Topological Properties
Globularity: 0.0773692	Sterimol/B1: 2.28039	Sterimol/B2: 4.14515	Sterimol/B3: 4.7533
Sterimol/B4: 7.09147	Sterimol/L: 17.3353

Surface and Volume Properties
Accessible surface: 587.909	Positive charged surface: 394.791	Negative charged surface: 193.118	Volume: 308.125
Hydrophobic surface: 547.948	Hydrophilic surface: 39.961

Pharmacophoric Properties
Hydrogen bond donors: 1	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.