MMsINC Database Search


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MMsINC code: MMs01138850

Type: Neutral
Formula: C₂₁H₂₅NO₂S

SMILES:

S1CCN(C(=O)CCCC)C1c1cc(OCc2ccccc2)ccc1

InChI:

InChI=1/C21H25NO2S/c1-2-3-12-20(23)22-13-14-25-21(22)18-10-7-11-19(15-18)24-16-17-8-5-4-6-9-17/h4-11,15,21H,2-3,12-14,16H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7257 kcal/mol

Physical Properties
Molecular Weight: 355.502 g/mol	logS: -5.50432	SlogP: 5.3917	Reactive groups: 0

Topological Properties
Globularity: 0.0560505	Sterimol/B1: 2.0272	Sterimol/B2: 3.32099	Sterimol/B3: 4.79647
Sterimol/B4: 9.78385	Sterimol/L: 19.0887

Surface and Volume Properties
Accessible surface: 663.964	Positive charged surface: 431.412	Negative charged surface: 232.552	Volume: 359.875
Hydrophobic surface: 568.856	Hydrophilic surface: 95.108

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.