MMsINC Database Search


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MMsINC code: MMs02125575

Type: Neutral
Formula: C₂₃H₂₉NO₃S

SMILES:

S(C(=O)c1c(CCC)c(C(OCCC)=O)c(nc1CC)-c1ccccc1)CC

InChI:

InChI=1/C23H29NO3S/c1-5-12-17-19(23(26)28-8-4)18(7-3)24-21(16-13-10-9-11-14-16)20(17)22(25)27-15-6-2/h9-11,13-14H,5-8,12,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6518 kcal/mol

Physical Properties
Molecular Weight: 399.555 g/mol	logS: -7.13211	SlogP: 5.72354	Reactive groups: 0

Topological Properties
Globularity: 0.106745	Sterimol/B1: 1.969	Sterimol/B2: 3.34283	Sterimol/B3: 4.86272
Sterimol/B4: 9.93432	Sterimol/L: 16.9196

Surface and Volume Properties
Accessible surface: 697.352	Positive charged surface: 454.814	Negative charged surface: 240.569	Volume: 405.75
Hydrophobic surface: 550.641	Hydrophilic surface: 146.711

Pharmacophoric Properties
Hydrogen bond donors: 0	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.