MMsINC Database Search


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MMsINC code: MMs01462408

Type: Neutral
Formula: C₂₃H₂₉NO₄S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(cc1)C(Oc1c(C)c(ccc1C)C)=O

InChI:

InChI=1/C23H29NO4S/c1-15-12-16(2)14-24(13-15)29(26,27)21-10-8-20(9-11-21)23(25)28-22-18(4)7-6-17(3)19(22)5/h6-11,15-16H,12-14H2,1-5H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1423 kcal/mol

Physical Properties
Molecular Weight: 415.554 g/mol	logS: -5.36505	SlogP: 4.49766	Reactive groups: 0

Topological Properties
Globularity: 0.0627506	Sterimol/B1: 2.16999	Sterimol/B2: 3.77061	Sterimol/B3: 4.69802
Sterimol/B4: 7.62124	Sterimol/L: 19.012

Surface and Volume Properties
Accessible surface: 689.557	Positive charged surface: 422.549	Negative charged surface: 267.007	Volume: 403
Hydrophobic surface: 586.05	Hydrophilic surface: 103.507

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.