MMsINC Database Search


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MMsINC code: MMs00983252

Type: Neutral
Formula: C₂₃H₂₅NO₄S

SMILES:

s1c2-c3c(OCc2cc1C(=O)N(Cc1occc1)CCCOCC)cccc3C

InChI:

InChI=1/C23H25NO4S/c1-3-26-11-6-10-24(14-18-8-5-12-27-18)23(25)20-13-17-15-28-19-9-4-7-16(2)21(19)22(17)29-20/h4-5,7-9,12-13H,3,6,10-11,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.763 kcal/mol

Physical Properties
Molecular Weight: 411.522 g/mol	logS: -6.46466	SlogP: 5.81072	Reactive groups: 0

Topological Properties
Globularity: 0.0879455	Sterimol/B1: 2.19798	Sterimol/B2: 2.49896	Sterimol/B3: 5.21776
Sterimol/B4: 11.7675	Sterimol/L: 16.7796

Surface and Volume Properties
Accessible surface: 653.915	Positive charged surface: 409.959	Negative charged surface: 243.956	Volume: 389
Hydrophobic surface: 560.128	Hydrophilic surface: 93.787

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.