MMsINC Database Search


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MMsINC code: MMs00983258

Type: Neutral
Formula: C₂₃H₂₃NO₃S

SMILES:

s1c2-c3c(OCc2cc1C(=O)NCCc1ccc(OCC)cc1)cccc3C

InChI:

InChI=1/C23H23NO3S/c1-3-26-18-9-7-16(8-10-18)11-12-24-23(25)20-13-17-14-27-19-6-4-5-15(2)21(19)22(17)28-20/h4-10,13H,3,11-12,14H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.313 kcal/mol

Physical Properties
Molecular Weight: 393.507 g/mol	logS: -6.58652	SlogP: 5.25349	Reactive groups: 0

Topological Properties
Globularity: 0.021855	Sterimol/B1: 2.94068	Sterimol/B2: 4.42444	Sterimol/B3: 4.88824
Sterimol/B4: 5.21154	Sterimol/L: 23.0041

Surface and Volume Properties
Accessible surface: 693.776	Positive charged surface: 428.989	Negative charged surface: 264.787	Volume: 380.375
Hydrophobic surface: 593.888	Hydrophilic surface: 99.888

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.