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MMsINC code: MMs00199266

Type: Neutral
Formula: C₂₁H₂₅NO₂S

SMILES:

S(C)c1cc(OC)c(cc1)C(=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C21H25NO2S/c1-24-20-15-18(25-2)8-9-19(20)21(23)22-12-10-17(11-13-22)14-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4128 kcal/mol

Physical Properties
Molecular Weight: 355.502 g/mol	logS: -5.26833	SlogP: 4.51197	Reactive groups: 0

Topological Properties
Globularity: 0.0604856	Sterimol/B1: 2.46238	Sterimol/B2: 2.73677	Sterimol/B3: 4.72313
Sterimol/B4: 8.11019	Sterimol/L: 18.6796

Surface and Volume Properties
Accessible surface: 639.067	Positive charged surface: 415.392	Negative charged surface: 223.676	Volume: 355
Hydrophobic surface: 562.452	Hydrophilic surface: 76.615

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.