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MMsINC code: MMs02839868

Type: Neutral
Formula: C₂₃H₂₉NO₃S

SMILES:

s1c(ccc1OCCN(CC)CC)C(=O)c1c2c(oc1CCCC)cccc2

InChI:

InChI=1/C23H29NO3S/c1-4-7-11-19-22(17-10-8-9-12-18(17)27-19)23(25)20-13-14-21(28-20)26-16-15-24(5-2)6-3/h8-10,12-14H,4-7,11,15-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6909 kcal/mol

Physical Properties
Molecular Weight: 399.555 g/mol	logS: -7.16924	SlogP: 5.78847	Reactive groups: 0

Topological Properties
Globularity: 0.111883	Sterimol/B1: 2.55438	Sterimol/B2: 4.5666	Sterimol/B3: 5.03021
Sterimol/B4: 11.4704	Sterimol/L: 17.1994

Surface and Volume Properties
Accessible surface: 737.149	Positive charged surface: 490.584	Negative charged surface: 243.782	Volume: 402.375
Hydrophobic surface: 626.22	Hydrophilic surface: 110.929

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02839869
PUBCHEM-ZINC01997138